2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile

C16H15BrN2O — CID 81299774

IUPAC2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2O/c1-19(11-13-5-3-4-6-15(13)17)16-9-14(20-2)8-7-12(16)10-18/h3-9H,11H2,1-2H3
InChIKeyMWHZPBTTZKKIEI-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.97
Rot. Bonds4

About 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile

2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile (PubChem CID 81299774) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
PubChem CID81299774
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2O/c1-19(11-13-5-3-4-6-15(13)17)16-9-14(20-2)8-7-12(16)10-18/h3-9H,11H2,1-2H3
InChIKeyMWHZPBTTZKKIEI-UHFFFAOYSA-N
XLogP3.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
CID 81299754
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
CID 114880703
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl-methylamino]benzonitrile
CID 82893085
2-(N,3-dimethylanilino)-4-methoxybenzonitrile
CID 81299255
4-[(2-bromophenyl)methyl-methylamino]-3,5-difluorobenzonitrile
CID 81283184
4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 112659544
2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
CID 11808311
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile (CID 81299774) is 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(N(C)Cc2ccccc2Br)c1.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile?
The InChIKey is MWHZPBTTZKKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-19(11-13-5-3-4-6-15(13)17)16-9-14(20-2)8-7-12(16)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile?
2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81299774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).