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CAS 145071-72-3 4-Cyclopentylmethyl-phenylamine molecular structure lightbox
CAS RN: 145071-72-3

4-Cyclopentylmethyl-phenylamine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS145071-72-3
  • Purity/Analytical Methods: >99.0%
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145071-72-3 / 4-(cyclopentylmethyl)aniline

Standard CAS: 145071-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145071-72-3
Multi CAS
No
Molecular Formula
C12H17N
Molecular Weight
175.270000
Exact Mass
175.136100
SMILES
C1CCC(C1)CC2=CC=C(C=C2)N
InChI
InChI=1S/C12H17N/c13-12-7-5-11(6-8-12)9-10-3-1-2-4-10/h5-8,10H,1-4,9,13H2
InChIKey
HLGGEQDQQGRVQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.52
TPSA
26.02

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-1.66

Drug-likeness / Medicinal Chemistry

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

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