2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile

C16H15BrN2O — CID 103745125

IUPAC2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
SMILESCOc1cc(Br)cc(C)c1NCc1ccccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-11-7-14(17)8-15(20-2)16(11)19-10-13-6-4-3-5-12(13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyDTCLAVRMAVIHGJ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds4

About 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile

2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile (PubChem CID 103745125) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
PubChem CID103745125
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
SMILESCOc1cc(Br)cc(C)c1NCc1ccccc1C#N
InChIInChI=1S/C16H15BrN2O/c1-11-7-14(17)8-15(20-2)16(11)19-10-13-6-4-3-5-12(13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyDTCLAVRMAVIHGJ-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-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
4-bromo-2-methoxy-6-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63315167
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-4-methoxyphenol
CID 60943377
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile?
The IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile (CID 103745125) is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile is COc1cc(Br)cc(C)c1NCc1ccccc1C#N.
What is the InChIKey of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile?
The InChIKey is DTCLAVRMAVIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-7-14(17)8-15(20-2)16(11)19-10-13-6-4-3-5-12(13)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile?
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile 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 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 103745125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).