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CAS 117802-45-6 N-methyl-3-(propan-2-yl)aniline molecular structure lightbox
CAS RN: 117802-45-6

N-methyl-3-(propan-2-yl)aniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS117802-45-6
  • Purity/Analytical Methods: >99.0%
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117802-45-6 / N-methyl-3-propan-2-ylaniline

N-methyl-3-(propan-2-yl)aniline | RefChem:830430 | 960-340-9

Standard CAS: 117802-45-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117802-45-6
Multi CAS
No
Molecular Formula
C10H15N
Molecular Weight
149.230000
Exact Mass
149.120449
SMILES
CC(C)C1=CC(=CC=C1)NC
InChI
InChI=1S/C10H15N/c1-8(2)9-5-4-6-10(7-9)11-3/h4-8,11H,1-3H3
InChIKey
SEIVPRPKTCSIQM-UHFFFAOYSA-N
Synonyms
N-methyl-3-(propan-2-yl)aniline RefChem:830430 960-340-9 3-ISOPROPYL-N-METHYLANILINE N-methyl-3-propan-2-ylaniline

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.08
TPSA
12.03

LogP / Solubility

WLOGP
2.85
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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