3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile

C19H22N2O — CID 170222607

IUPAC3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C19H22N2O/c20-12-7-13-21(15-18-10-5-2-6-11-18)19(16-22)14-17-8-3-1-4-9-17/h1-6,8-11,19,22H,7,13-16H2/t19-/m1/s1
InChIKeyBJRHYLOZSNXCEB-LJQANCHMSA-N
MW294.40 g/mol
LogP3.01
Rot. Bonds8

About 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile

3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile (PubChem CID 170222607) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
PubChem CID170222607
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
SMILESN#CCCN(Cc1ccccc1)[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C19H22N2O/c20-12-7-13-21(15-18-10-5-2-6-11-18)19(16-22)14-17-8-3-1-4-9-17/h1-6,8-11,19,22H,7,13-16H2/t19-/m1/s1
InChIKeyBJRHYLOZSNXCEB-LJQANCHMSA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
(2R)-2-(dibenzylamino)-3-(2-fluorophenyl)propan-1-ol
CID 66639453
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017
N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
CID 102238133
(2R)-2-(dibenzylamino)-3-(3-isocyanophenyl)propan-1-ol
CID 59468227
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile (CID 170222607) is 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile is N#CCCN(Cc1ccccc1)[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile?
The InChIKey is BJRHYLOZSNXCEB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22N2O/c20-12-7-13-21(15-18-10-5-2-6-11-18)19(16-22)14-17-8-3-1-4-9-17/h1-6,8-11,19,22H,7,13-16H2/t19-/m1/s1.
What are the key properties of 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile?
3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile has a molecular weight of 294.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile is sourced from PubChem (CID 170222607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).