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CAS 116491-50-0 2-(Hex-1-yn-1-yl)aniline molecular structure lightbox
CAS RN: 116491-50-0

2-(Hex-1-yn-1-yl)aniline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINH887726
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116491-50-0 / 2-hex-1-ynylaniline

2-(Hex-1-yn-1-yl)aniline | 2-hex-1-ynylaniline | 2-(1-hexynyl)benzeneamine

Standard CAS: 116491-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116491-50-0
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
CCCCC#CC1=CC=CC=C1N
InChI
InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3
InChIKey
CSNXIDADBPPXAP-UHFFFAOYSA-N
Synonyms
2-(Hex-1-yn-1-yl)aniline 2-hex-1-ynylaniline 2-(1-hexynyl)benzeneamine 2-(1-hexynyl) benzeneamine 2-(1-hexynyl) benzene amine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.26
TPSA
26.02

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
3.5
Consensus LogP
2.93
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.78

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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