1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile

C14H26N2O — CID 107429248

IUPAC1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCC(C)CC1CCCC(C#N)(NCCCO)C1
InChIInChI=1S/C14H26N2O/c1-12(2)9-13-5-3-6-14(10-13,11-15)16-7-4-8-17/h12-13,16-17H,3-10H2,1-2H3
InChIKeyWFTFUWSDLYYQKE-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.46
Rot. Bonds6

About 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile

1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile (PubChem CID 107429248) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
PubChem CID107429248
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCC(C)CC1CCCC(C#N)(NCCCO)C1
InChIInChI=1S/C14H26N2O/c1-12(2)9-13-5-3-6-14(10-13,11-15)16-7-4-8-17/h12-13,16-17H,3-10H2,1-2H3
InChIKeyWFTFUWSDLYYQKE-UHFFFAOYSA-N
XLogP2.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.46
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)-3-(2-methylpropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile (CID 107429248) is 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile is CC(C)CC1CCCC(C#N)(NCCCO)C1.
What is the InChIKey of 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile?
The InChIKey is WFTFUWSDLYYQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12(2)9-13-5-3-6-14(10-13,11-15)16-7-4-8-17/h12-13,16-17H,3-10H2,1-2H3.
What are the key properties of 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile?
1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile has a molecular weight of 238.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-3-(2-methylpropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107429248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).