4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile

C16H15ClN2O — CID 168641046

IUPAC4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2NCC(O)CCl)cc1
InChIInChI=1S/C16H15ClN2O/c17-9-14(20)11-19-16-4-2-1-3-15(16)13-7-5-12(10-18)6-8-13/h1-8,14,19-20H,9,11H2
InChIKeyRYUJMECLIFNNRF-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile

4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile (PubChem CID 168641046) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
PubChem CID168641046
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2NCC(O)CCl)cc1
InChIInChI=1S/C16H15ClN2O/c17-9-14(20)11-19-16-4-2-1-3-15(16)13-7-5-12(10-18)6-8-13/h1-8,14,19-20H,9,11H2
InChIKeyRYUJMECLIFNNRF-UHFFFAOYSA-N
XLogP3.24
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
CID 168639685
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
1-chloro-3-[2-(2-hydroxyethyl)anilino]propan-2-ol
CID 168636319
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
CID 103366890
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
3-[2-(3-methylphenyl)anilino]propane-1,2-diol
CID 168593271
1-chloro-3-[2-[2-(trifluoromethoxy)phenyl]anilino]propan-2-ol
CID 168638306
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
3-[2-(5-amino-1,3,4-oxadiazol-2-yl)anilino]propane-1,2-diol
CID 168597031
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile?
The IUPAC name of 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile (CID 168641046) is 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2NCC(O)CCl)cc1.
What is the InChIKey of 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile?
The InChIKey is RYUJMECLIFNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-9-14(20)11-19-16-4-2-1-3-15(16)13-7-5-12(10-18)6-8-13/h1-8,14,19-20H,9,11H2.
What are the key properties of 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile?
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile is sourced from PubChem (CID 168641046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).