4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile

C16H15BrN2O — CID 106786848

IUPAC4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(Br)c(C)c2)ccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-11-7-14(5-6-15(11)17)19-10-12-3-4-13(9-18)16(8-12)20-2/h3-8,19H,10H2,1-2H3
InChIKeyYGCYTQPBPBVONR-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds4

About 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile

4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile (PubChem CID 106786848) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
PubChem CID106786848
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(Br)c(C)c2)ccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-11-7-14(5-6-15(11)17)19-10-12-3-4-13(9-18)16(8-12)20-2/h3-8,19H,10H2,1-2H3
InChIKeyYGCYTQPBPBVONR-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 106787761
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
2-methoxy-4-[[(6-methoxy-3-pyridinyl)amino]methyl]benzonitrile
CID 106786755
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile (CID 106786848) is 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile is COc1cc(CNc2ccc(Br)c(C)c2)ccc1C#N.
What is the InChIKey of 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is YGCYTQPBPBVONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-7-14(5-6-15(11)17)19-10-12-3-4-13(9-18)16(8-12)20-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile?
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106786848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).