3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile

C16H15BrN2O — CID 82713778

IUPAC3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNc1cc(C)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-3-5-14(17)15(7-11)19-10-13-8-12(9-18)4-6-16(13)20-2/h3-8,19H,10H2,1-2H3
InChIKeyQVWOYVQKMDLCIT-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds4

About 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile

3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile (PubChem CID 82713778) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
PubChem CID82713778
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNc1cc(C)ccc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-3-5-14(17)15(7-11)19-10-13-8-12(9-18)4-6-16(13)20-2/h3-8,19H,10H2,1-2H3
InChIKeyQVWOYVQKMDLCIT-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-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 82761585
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile (CID 82713778) is 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNc1cc(C)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile?
The InChIKey is QVWOYVQKMDLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-3-5-14(17)15(7-11)19-10-13-8-12(9-18)4-6-16(13)20-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile?
3-[(2-bromo-5-methylanilino)methyl]-4-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 3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 82713778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).