2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile

C15H13ClN2O — CID 12943091

IUPAC2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile
SMILESCN(c1ccc(Cl)cc1)c1cccc(C(O)C#N)c1
InChIInChI=1S/C15H13ClN2O/c1-18(13-7-5-12(16)6-8-13)14-4-2-3-11(9-14)15(19)10-17/h2-9,15,19H,1H3
InChIKeyNBUOSVBLFXEWAP-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.66
Rot. Bonds3

About 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile

2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile (PubChem CID 12943091) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile
PubChem CID12943091
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile
SMILESCN(c1ccc(Cl)cc1)c1cccc(C(O)C#N)c1
InChIInChI=1S/C15H13ClN2O/c1-18(13-7-5-12(16)6-8-13)14-4-2-3-11(9-14)15(19)10-17/h2-9,15,19H,1H3
InChIKeyNBUOSVBLFXEWAP-UHFFFAOYSA-N
XLogP3.66
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
CID 98086839
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
(2,5-dichlorophenyl)-[3-(dimethylamino)phenyl]methanol
CID 105093347
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3,4-dichloro-N-methyl-N-phenylaniline
CID 73012191
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
2-chloro-4-(4-hydroxy-N-methylanilino)benzonitrile
CID 107735142

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile (CID 12943091) is 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile is CN(c1ccc(Cl)cc1)c1cccc(C(O)C#N)c1.
What is the InChIKey of 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile?
The InChIKey is NBUOSVBLFXEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-18(13-7-5-12(16)6-8-13)14-4-2-3-11(9-14)15(19)10-17/h2-9,15,19H,1H3.
What are the key properties of 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile?
2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-N-methylanilino)phenyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 12943091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).