2-[(2-hydroxyphenyl)methylamino]propanenitrile

C10H12N2O — CID 114331988

IUPAC2-[(2-hydroxyphenyl)methylamino]propanenitrile
SMILESCC(C#N)NCc1ccccc1O
InChIInChI=1S/C10H12N2O/c1-8(6-11)12-7-9-4-2-3-5-10(9)13/h2-5,8,12-13H,7H2,1H3
InChIKeyZFCVVXQGBLAJOW-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.39
Rot. Bonds3

About 2-[(2-hydroxyphenyl)methylamino]propanenitrile

2-[(2-hydroxyphenyl)methylamino]propanenitrile (PubChem CID 114331988) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methylamino]propanenitrile
PubChem CID114331988
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[(2-hydroxyphenyl)methylamino]propanenitrile
SMILESCC(C#N)NCc1ccccc1O
InChIInChI=1S/C10H12N2O/c1-8(6-11)12-7-9-4-2-3-5-10(9)13/h2-5,8,12-13H,7H2,1H3
InChIKeyZFCVVXQGBLAJOW-UHFFFAOYSA-N
XLogP1.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(benzylamino)propanenitrile
CID 28702462
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
2-[(1-aminoethylamino)methyl]phenol
CID 67733562
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
2-[(2-hydroxy-2-phenylethyl)amino]propanenitrile
CID 54089481
2-[(4-methyl-3-pyridinyl)methylamino]propanenitrile
CID 114955540
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
CID 51117351
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
2-[(6-methylheptan-2-ylamino)methyl]phenol
CID 43102859
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methylamino]propanenitrile?
The IUPAC name of 2-[(2-hydroxyphenyl)methylamino]propanenitrile (CID 114331988) is 2-[(2-hydroxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-[(2-hydroxyphenyl)methylamino]propanenitrile is CC(C#N)NCc1ccccc1O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methylamino]propanenitrile?
The InChIKey is ZFCVVXQGBLAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8(6-11)12-7-9-4-2-3-5-10(9)13/h2-5,8,12-13H,7H2,1H3.
What are the key properties of 2-[(2-hydroxyphenyl)methylamino]propanenitrile?
2-[(2-hydroxyphenyl)methylamino]propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 114331988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).