1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile

C12H22N2O — CID 64755355

IUPAC1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCCO)C(C)C1
InChIInChI=1S/C12H22N2O/c1-10-4-5-12(9-13,11(2)8-10)14-6-3-7-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyKLOJPCFBLIKVCR-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.68
Rot. Bonds4

About 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile

1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 64755355) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile
PubChem CID64755355
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(NCCCO)C(C)C1
InChIInChI=1S/C12H22N2O/c1-10-4-5-12(9-13,11(2)8-10)14-6-3-7-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyKLOJPCFBLIKVCR-UHFFFAOYSA-N
XLogP1.68
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-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-(2-methoxyethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64754745
1-(2-azidoethylamino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 66190184
1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile
CID 64755156
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114989050
1-(3-hydroxypropylamino)cyclohexane-1-carbonitrile
CID 28702725
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
CID 107429248
1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64756359
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576737
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile (CID 64755355) is 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile is CC1CCC(C#N)(NCCCO)C(C)C1.
What is the InChIKey of 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is KLOJPCFBLIKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10-4-5-12(9-13,11(2)8-10)14-6-3-7-15/h10-11,14-15H,3-8H2,1-2H3.
What are the key properties of 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile?
1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 210.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-2,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64755355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).