3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile

C16H15ClN2O — CID 102664295

IUPAC3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2Cl)cc1C
InChIInChI=1S/C16H15ClN2O/c1-11-7-14(5-6-16(11)20-2)19-10-13-4-3-12(9-18)8-15(13)17/h3-8,19H,10H2,1-2H3
InChIKeyRCWPMOLXNUWLQE-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.14
Rot. Bonds4

About 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile

3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile (PubChem CID 102664295) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
PubChem CID102664295
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2Cl)cc1C
InChIInChI=1S/C16H15ClN2O/c1-11-7-14(5-6-16(11)20-2)19-10-13-4-3-12(9-18)8-15(13)17/h3-8,19H,10H2,1-2H3
InChIKeyRCWPMOLXNUWLQE-UHFFFAOYSA-N
XLogP4.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzamide
CID 102664294
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile (CID 102664295) is 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile is COc1ccc(NCc2ccc(C#N)cc2Cl)cc1C.
What is the InChIKey of 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
The InChIKey is RCWPMOLXNUWLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-7-14(5-6-16(11)20-2)19-10-13-4-3-12(9-18)8-15(13)17/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile?
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 102664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).