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CAS 1077-18-5 N-BENZYLIDENE BUTYLAMINE molecular structure lightbox
CAS RN: 1077-18-5

N-BENZYLIDENE BUTYLAMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1077-18-5
  • Purity/Analytical Methods: >99.0%
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1077-18-5 / N-butyl-1-phenylmethanimine

n-benzylidene butylamine | N-butyl-1-phenylmethanimine | Butylamine, N-benzylidene-

Standard CAS: 1077-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1077-18-5
Multi CAS
No
Molecular Formula
C11H15N
Molecular Weight
161.240000
Exact Mass
161.120449
SMILES
CCCCN=CC1=CC=CC=C1
InChI
InChI=1S/C11H15N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3
InChIKey
IADUISXJUXDNFB-UHFFFAOYSA-N
Synonyms
n-benzylidene butylamine N-butyl-1-phenylmethanimine Butylamine, N-benzylidene- N-Benzylidenebutylamine Butylbenzylideneamine

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
53.81
TPSA
12.36

LogP / Solubility

WLOGP
2.91
MLOGP
2.55
XLogP3
2.7
Consensus LogP
2.72
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.6
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)
-1.64

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

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