4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile

C17H16ClNO — CID 101391113

IUPAC4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile
SMILESCc1ccc([C@@H](Cl)C[C@H](O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H16ClNO/c1-12-2-6-14(7-3-12)16(18)10-17(20)15-8-4-13(11-19)5-9-15/h2-9,16-17,20H,10H2,1H3/t16-,17-/m0/s1
InChIKeyQBCJRPIYRJHLIS-IRXDYDNUSA-N
MW285.77 g/mol
LogP4.27
Rot. Bonds4

About 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile

4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile (PubChem CID 101391113) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile
PubChem CID101391113
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile
SMILESCc1ccc([C@@H](Cl)C[C@H](O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H16ClNO/c1-12-2-6-14(7-3-12)16(18)10-17(20)15-8-4-13(11-19)5-9-15/h2-9,16-17,20H,10H2,1H3/t16-,17-/m0/s1
InChIKeyQBCJRPIYRJHLIS-IRXDYDNUSA-N
XLogP4.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
CID 101168301
(1R,5S)-1,3,5-tris(4-methylphenyl)pentane-1,5-diol
CID 139087432
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile?
The IUPAC name of 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile (CID 101391113) is 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile.
What is the SMILES notation for 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile?
The canonical SMILES for 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile is Cc1ccc([C@@H](Cl)C[C@H](O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile?
The InChIKey is QBCJRPIYRJHLIS-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-2-6-14(7-3-12)16(18)10-17(20)15-8-4-13(11-19)5-9-15/h2-9,16-17,20H,10H2,1H3/t16-,17-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile?
4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile has a molecular weight of 285.77 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile is sourced from PubChem (CID 101391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).