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

C15H13BrN2O — CID 114880674

IUPAC2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cccc(Br)c2C#N)c1
InChIInChI=1S/C15H13BrN2O/c1-19-12-5-2-4-11(8-12)10-18-15-7-3-6-14(16)13(15)9-17/h2-8,18H,10H2,1H3
InChIKeySHUMOXKQKYDZFV-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

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

2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 114880674) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
PubChem CID114880674
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cccc(Br)c2C#N)c1
InChIInChI=1S/C15H13BrN2O/c1-19-12-5-2-4-11(8-12)10-18-15-7-3-6-14(16)13(15)9-17/h2-8,18H,10H2,1H3
InChIKeySHUMOXKQKYDZFV-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 114881000
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
CID 114880703
3-[(3-methoxyphenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535514
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
3-amino-5-[(3-methoxyphenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103431171
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile (CID 114880674) is 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2cccc(Br)c2C#N)c1.
What is the InChIKey of 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is SHUMOXKQKYDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-12-5-2-4-11(8-12)10-18-15-7-3-6-14(16)13(15)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile?
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 114880674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).