(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile

C12H16N2O — CID 67860910

IUPAC(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile
SMILESCC(CO)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C12H16N2O/c1-10(9-15)14-12(8-13)7-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7,9H2,1H3/t10?,12-/m0/s1
InChIKeyOBICOBGIEZDCFK-KFJBMODSSA-N
MW204.27 g/mol
LogP1.09
Rot. Bonds5

About (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile

(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile (PubChem CID 67860910) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile
PubChem CID67860910
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile
SMILESCC(CO)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C12H16N2O/c1-10(9-15)14-12(8-13)7-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7,9H2,1H3/t10?,12-/m0/s1
InChIKeyOBICOBGIEZDCFK-KFJBMODSSA-N
XLogP1.09
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanenitrile
CID 63261459
(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile
CID 67860917
(2R)-2-(1,2-diphenylethylamino)propan-1-ol
CID 114986946
(2R)-2-[(1-cyclopropyl-2-phenylethyl)amino]propan-1-ol
CID 103778498
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
(2R,3R)-2-benzyl-4-hydroxy-3-phenylbutanenitrile
CID 11288187
(2S)-2-phenyl-2-(1-phenylpropan-2-ylamino)ethanol
CID 107862161
2-(cyclopropylamino)-3-phenylpropanenitrile
CID 43151723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile?
The IUPAC name of (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile (CID 67860910) is (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile.
What is the SMILES notation for (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile?
The canonical SMILES for (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile is CC(CO)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile?
The InChIKey is OBICOBGIEZDCFK-KFJBMODSSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(9-15)14-12(8-13)7-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7,9H2,1H3/t10?,12-/m0/s1.
What are the key properties of (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile?
(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile has a molecular weight of 204.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 67860910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).