4-[(3-methylcyclohexyl)amino]butanenitrile

C11H20N2 — CID 43317904

IUPAC4-[(3-methylcyclohexyl)amino]butanenitrile
SMILESCC1CCCC(NCCCC#N)C1
InChIInChI=1S/C11H20N2/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h10-11,13H,2-6,8-9H2,1H3
InChIKeyZPTCZDGWTNQCTF-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.46
Rot. Bonds4

About 4-[(3-methylcyclohexyl)amino]butanenitrile

4-[(3-methylcyclohexyl)amino]butanenitrile (PubChem CID 43317904) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-[(3-methylcyclohexyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methylcyclohexyl)amino]butanenitrile
PubChem CID43317904
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name4-[(3-methylcyclohexyl)amino]butanenitrile
SMILESCC1CCCC(NCCCC#N)C1
InChIInChI=1S/C11H20N2/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h10-11,13H,2-6,8-9H2,1H3
InChIKeyZPTCZDGWTNQCTF-UHFFFAOYSA-N
XLogP2.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanecarbonitrile, 1-(ethylamino)-
CID 211339
Cyclohexanecarbonitrile, 1-(cyclohexylamino)-
CID 96123
N-(2-Ethylhexyl)cyclohexanamine
CID 221524
2-Ethyl-3-(methylamino)hexanenitrile
CID 26636
4-Methyl-1-(methylamino)cyclohexanecarbonitrile
CID 2507736
N,3-dimethylcyclohexan-1-amine
CID 16771259
3-methyl-N-(3-methylcyclohexyl)cyclohexan-1-amine
CID 20454197
N-(cyclohexylmethyl)propan-2-amine
CID 15365766
Cambridge id 5458439
CID 2846443
Cyclohexanecarbonitrile, 1-[(2-cyanocyclohexyl)amino]-
CID 370368
4,4-Dimethyl-5-[(3-methylcyclohexyl)amino]pentanenitrile
CID 110209328
3-(2-Pyrrolidin-1-ylpropylamino)cyclohexane-1-carbonitrile
CID 132388531

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclohexyl)amino]butanenitrile?
The IUPAC name of 4-[(3-methylcyclohexyl)amino]butanenitrile (CID 43317904) is 4-[(3-methylcyclohexyl)amino]butanenitrile.
What is the SMILES notation for 4-[(3-methylcyclohexyl)amino]butanenitrile?
The canonical SMILES for 4-[(3-methylcyclohexyl)amino]butanenitrile is CC1CCCC(NCCCC#N)C1.
What is the InChIKey of 4-[(3-methylcyclohexyl)amino]butanenitrile?
The InChIKey is ZPTCZDGWTNQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h10-11,13H,2-6,8-9H2,1H3.
What are the key properties of 4-[(3-methylcyclohexyl)amino]butanenitrile?
4-[(3-methylcyclohexyl)amino]butanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclohexyl)amino]butanenitrile is sourced from PubChem (CID 43317904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).