2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile

C16H15BrN2O — CID 114880703

IUPAC2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1cccc(CN(C)c2cccc(Br)c2C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-19(11-12-5-3-6-13(9-12)20-2)16-8-4-7-15(17)14(16)10-18/h3-9H,11H2,1-2H3
InChIKeyHHCQDSZOXOBYNC-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.97
Rot. Bonds4

About 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile

2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 114880703) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID114880703
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1cccc(CN(C)c2cccc(Br)c2C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-19(11-12-5-3-6-13(9-12)20-2)16-8-4-7-15(17)14(16)10-18/h3-9H,11H2,1-2H3
InChIKeyHHCQDSZOXOBYNC-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-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
2-bromo-6-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114880619
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(methylaminomethyl)aniline
CID 61417843
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
6-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 63962800
(1S)-1-[2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propan-1-ol
CID 103959837
2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 114881184
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129500
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
3-bromo-N-[(3-methoxyphenyl)methyl]-N,5-dimethylpyridin-2-amine
CID 105367764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile (CID 114880703) is 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile is COc1cccc(CN(C)c2cccc(Br)c2C#N)c1.
What is the InChIKey of 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is HHCQDSZOXOBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-19(11-12-5-3-6-13(9-12)20-2)16-8-4-7-15(17)14(16)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile?
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile 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-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 114880703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).