3-[(3-hydroxycyclopentyl)methylamino]propanenitrile

C9H16N2O — CID 106129878

IUPAC3-[(3-hydroxycyclopentyl)methylamino]propanenitrile
SMILESN#CCCNCC1CCC(O)C1
InChIInChI=1S/C9H16N2O/c10-4-1-5-11-7-8-2-3-9(12)6-8/h8-9,11-12H,1-3,5-7H2
InChIKeyOAGGGURVNUENIH-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.65
Rot. Bonds4

About 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile

3-[(3-hydroxycyclopentyl)methylamino]propanenitrile (PubChem CID 106129878) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-hydroxycyclopentyl)methylamino]propanenitrile
PubChem CID106129878
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(3-hydroxycyclopentyl)methylamino]propanenitrile
SMILESN#CCCNCC1CCC(O)C1
InChIInChI=1S/C9H16N2O/c10-4-1-5-11-7-8-2-3-9(12)6-8/h8-9,11-12H,1-3,5-7H2
InChIKeyOAGGGURVNUENIH-UHFFFAOYSA-N
XLogP0.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.65
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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Related Compounds

3-[(heptylamino)methyl]cyclopentan-1-ol
CID 106120745
3-[(2-cyclohexylethylamino)methyl]cyclopentan-1-ol
CID 103529231
3-[(but-3-enylamino)methyl]cyclopentan-1-ol
CID 106128983
3-(oxolan-3-ylmethylamino)propanenitrile
CID 43207692
3-[(pent-4-enylamino)methyl]cyclopentan-1-ol
CID 106129726
3-[(2-ethylsulfanylethylamino)methyl]cyclopentan-1-ol
CID 103275833
3-(4-hydroxycyclohexyl)propanenitrile
CID 14022803
3-[(2-methylcyclopentyl)methylamino]propanenitrile
CID 107418190
3-(oxolan-2-ylmethylamino)propanenitrile
CID 2779328
3-[(piperidin-4-ylmethylamino)methyl]cyclopentan-1-ol
CID 106120847
3-[(2-methylpropylamino)methyl]cyclopentan-1-ol
CID 103270977
5-[(4-hydroxycyclohexyl)methylamino]-2,2-dimethylpentanenitrile
CID 114147881

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile?
The IUPAC name of 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile (CID 106129878) is 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile is N#CCCNCC1CCC(O)C1.
What is the InChIKey of 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile?
The InChIKey is OAGGGURVNUENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c10-4-1-5-11-7-8-2-3-9(12)6-8/h8-9,11-12H,1-3,5-7H2.
What are the key properties of 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile?
3-[(3-hydroxycyclopentyl)methylamino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxycyclopentyl)methylamino]propanenitrile is sourced from PubChem (CID 106129878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).