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CAS 183365-31-3 3-(PYRROLIDIN-1-YLMETHYL)ANILINE molecular structure lightbox
CAS RN: 183365-31-3

3-(PYRROLIDIN-1-YLMETHYL)ANILINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250408 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS183365-31-3
  • Purity/Analytical Methods: >99.0%
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183365-31-3 / 3-(pyrrolidin-1-ylmethyl)aniline

Standard CAS: 183365-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
183365-31-3
Multi CAS
No
Molecular Formula
C11H16N2
Molecular Weight
176.260000
Exact Mass
176.131349
SMILES
C1CCN(C1)CC2=CC(=CC=C2)N
InChI
InChI=1S/C11H16N2/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
InChIKey
RZDBCURLSQNEAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.37
TPSA
29.26

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.2
Consensus LogP
1.57
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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