2-(3-hydroxypropylamino)-3-phenylbutanenitrile

C13H18N2O — CID 62587688

IUPAC2-(3-hydroxypropylamino)-3-phenylbutanenitrile
SMILESCC(c1ccccc1)C(C#N)NCCCO
InChIInChI=1S/C13H18N2O/c1-11(12-6-3-2-4-7-12)13(10-14)15-8-5-9-16/h2-4,6-7,11,13,15-16H,5,8-9H2,1H3
InChIKeyIASXYDVWSAZIJK-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.65
Rot. Bonds6

About 2-(3-hydroxypropylamino)-3-phenylbutanenitrile

2-(3-hydroxypropylamino)-3-phenylbutanenitrile (PubChem CID 62587688) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-3-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-3-phenylbutanenitrile
PubChem CID62587688
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3-hydroxypropylamino)-3-phenylbutanenitrile
SMILESCC(c1ccccc1)C(C#N)NCCCO
InChIInChI=1S/C13H18N2O/c1-11(12-6-3-2-4-7-12)13(10-14)15-8-5-9-16/h2-4,6-7,11,13,15-16H,5,8-9H2,1H3
InChIKeyIASXYDVWSAZIJK-UHFFFAOYSA-N
XLogP1.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-3-phenylbutanenitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-3-phenylbutanenitrile (CID 62587688) is 2-(3-hydroxypropylamino)-3-phenylbutanenitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-3-phenylbutanenitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-3-phenylbutanenitrile is CC(c1ccccc1)C(C#N)NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-3-phenylbutanenitrile?
The InChIKey is IASXYDVWSAZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(12-6-3-2-4-7-12)13(10-14)15-8-5-9-16/h2-4,6-7,11,13,15-16H,5,8-9H2,1H3.
What are the key properties of 2-(3-hydroxypropylamino)-3-phenylbutanenitrile?
2-(3-hydroxypropylamino)-3-phenylbutanenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-3-phenylbutanenitrile is sourced from PubChem (CID 62587688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).