4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile

C17H18N2O — CID 102610093

IUPAC4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2O/c18-11-15-6-8-16(9-7-15)12-19-17(13-20)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10,12-13H2/t17-/m0/s1
InChIKeyKYJIAWURNFTZHK-KRWDZBQOSA-N
MW266.34 g/mol
LogP2.25
Rot. Bonds6

About 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile

4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile (PubChem CID 102610093) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
PubChem CID102610093
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H](CO)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2O/c18-11-15-6-8-16(9-7-15)12-19-17(13-20)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10,12-13H2/t17-/m0/s1
InChIKeyKYJIAWURNFTZHK-KRWDZBQOSA-N
XLogP2.25
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2R)-2-[(4-ethenylphenyl)methylamino]-3-phenylpropan-1-ol
CID 101210967
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
2-(benzylamino)-3-[4-(dimethylamino)phenyl]propan-1-ol
CID 66523313
2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 107114587
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-ol
CID 63260593
2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
CID 59712221
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 104922922
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile (CID 102610093) is 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@H](CO)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
The InChIKey is KYJIAWURNFTZHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-15-6-8-16(9-7-15)12-19-17(13-20)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10,12-13H2/t17-/m0/s1.
What are the key properties of 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile?
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 102610093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).