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CAS 41006-87-5 N,N-Dimethylpent-4-yn-1-amine molecular structure lightbox
CAS RN: 41006-87-5

N,N-Dimethylpent-4-yn-1-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 100mg / 250mg Out of stock 5-7 business days Inquiry
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41006-87-5 / N,N-dimethylpent-4-yn-1-amine

N,N-Dimethylpent-4-yn-1-amine | DTXSID30570524 | RefChem:359403

Standard CAS: 41006-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
41006-87-5
Multi CAS
No
Molecular Formula
C7H13N
Molecular Weight
111.180000
Exact Mass
111.104799
SMILES
CN(C)CCCC#C
InChI
InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h1H,5-7H2,2-3H3
InChIKey
IXRYRPFJSYUEDD-UHFFFAOYSA-N
Synonyms
N,N-Dimethylpent-4-yn-1-amine DTXSID30570524 RefChem:359403 DTXCID10521296 4-Pentyn-1-amine, N,N-dimethyl-

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
36.62
TPSA
3.24

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-2.72

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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