1-(3-methylbutyl)azepane-4-carbonitrile

C12H22N2 — CID 118000507

IUPAC1-(3-methylbutyl)azepane-4-carbonitrile
SMILESCC(C)CCN1CCCC(C#N)CC1
InChIInChI=1S/C12H22N2/c1-11(2)5-8-14-7-3-4-12(10-13)6-9-14/h11-12H,3-9H2,1-2H3
InChIKeyJUMPUGDDTDBLQN-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-methylbutyl)azepane-4-carbonitrile

1-(3-methylbutyl)azepane-4-carbonitrile (PubChem CID 118000507) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(3-methylbutyl)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)azepane-4-carbonitrile
PubChem CID118000507
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(3-methylbutyl)azepane-4-carbonitrile
SMILESCC(C)CCN1CCCC(C#N)CC1
InChIInChI=1S/C12H22N2/c1-11(2)5-8-14-7-3-4-12(10-13)6-9-14/h11-12H,3-9H2,1-2H3
InChIKeyJUMPUGDDTDBLQN-UHFFFAOYSA-N
XLogP2.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-methylbutyl)azepane-4-carbonitrile 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

1-(4-methylpentyl)piperidine-3-carbonitrile
CID 83156656
1-(2-methylpropyl)piperidine-4-carbonitrile
CID 39236120
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 171515513
1-[2-(methylamino)ethyl]piperidine-4-carbonitrile
CID 164650482
1-(3-methylbutyl)-N-propan-2-ylpiperidin-4-amine
CID 164928841
1-(3,3-difluorobutyl)piperidine-3-carbonitrile
CID 84670667
1-pent-3-ynylpiperidine-4-carbonitrile
CID 104746282
ethane;1-ethylpiperidine-4-carbonitrile
CID 178029721
formaldehyde;4-methyl-1-(3-methylbutyl)piperidine
CID 143870022
1-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidine
CID 155151188
cyclohexanecarbonitrile;2-methylpropanenitrile
CID 118270870

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)azepane-4-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)azepane-4-carbonitrile (CID 118000507) is 1-(3-methylbutyl)azepane-4-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)azepane-4-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)azepane-4-carbonitrile is CC(C)CCN1CCCC(C#N)CC1.
What is the InChIKey of 1-(3-methylbutyl)azepane-4-carbonitrile?
The InChIKey is JUMPUGDDTDBLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2)5-8-14-7-3-4-12(10-13)6-9-14/h11-12H,3-9H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)azepane-4-carbonitrile?
1-(3-methylbutyl)azepane-4-carbonitrile has a molecular weight of 194.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)azepane-4-carbonitrile is sourced from PubChem (CID 118000507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).