[email protected]
CAS 13509-75-6 Benzenemethanamine, .alpha.-butyl-N-methyl- molecular structure lightbox
CAS RN: 13509-75-6

Benzenemethanamine, .alpha.-butyl-N-methyl-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13509-75-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

13509-75-6 / N-methyl-1-phenylpentan-1-amine

Standard CAS: 13509-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13509-75-6
Multi CAS
No
Molecular Formula
C12H19N
Molecular Weight
177.290000
Exact Mass
177.151750
SMILES
CCCCC(C1=CC=CC=C1)NC
InChI
InChI=1S/C12H19N/c1-3-4-10-12(13-2)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChIKey
PVOUZBXBJLSFDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.77
TPSA
12.03

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us