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

C12H22N2O — CID 64755156

IUPAC1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(NCCCO)C1C
InChIInChI=1S/C12H22N2O/c1-10-5-3-6-12(9-13,11(10)2)14-7-4-8-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyFREHNLRZFJMTOW-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.68
Rot. Bonds4

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

1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 64755156) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID64755156
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(NCCCO)C1C
InChIInChI=1S/C12H22N2O/c1-10-5-3-6-12(9-13,11(10)2)14-7-4-8-15/h10-11,14-15H,3-8H2,1-2H3
InChIKeyFREHNLRZFJMTOW-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile (CID 64755156) is 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(NCCCO)C1C.
What is the InChIKey of 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is FREHNLRZFJMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10-5-3-6-12(9-13,11(10)2)14-7-4-8-15/h10-11,14-15H,3-8H2,1-2H3.
What are the key properties of 1-(3-hydroxypropylamino)-2,3-dimethylcyclohexane-1-carbonitrile?
1-(3-hydroxypropylamino)-2,3-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)-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64755156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).