4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile

C13H25N3 — CID 63029454

IUPAC4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCCCCC1
InChIInChI=1S/C13H25N3/c1-12(2)15-13(11-14)7-10-16-8-5-3-4-6-9-16/h12-13,15H,3-10H2,1-2H3
InChIKeyWPCGCHDKVVCQOI-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.14
Rot. Bonds5

About 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile

4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029454) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID63029454
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCCCCC1
InChIInChI=1S/C13H25N3/c1-12(2)15-13(11-14)7-10-16-8-5-3-4-6-9-16/h12-13,15H,3-10H2,1-2H3
InChIKeyWPCGCHDKVVCQOI-UHFFFAOYSA-N
XLogP2.14
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029843
4-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63027929
4-(4-ethylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 55144475
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029256
4-(4,4-diethylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63159208
4-[3-(diethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)butanenitrile
CID 63165673
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)butanenitrile
CID 81199404
4-(3-morpholin-4-ylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63171009
4-(2,5-dioxopyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029343
2-(methylamino)-4-(4-methyl-1,4-diazepan-1-yl)butanenitrile
CID 63029852
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile (CID 63029454) is 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is WPCGCHDKVVCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-12(2)15-13(11-14)7-10-16-8-5-3-4-6-9-16/h12-13,15H,3-10H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile?
4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).