2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile

C16H15BrN2O2 — CID 107275958

IUPAC2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Br)c2)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-6-3-11(7-16(15)21-2)10-19-13-5-4-12(9-18)14(17)8-13/h3-8,19H,10H2,1-2H3
InChIKeyDSKYZXNDGOHSTM-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.95
Rot. Bonds5

About 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile

2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile (PubChem CID 107275958) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
PubChem CID107275958
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Br)c2)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-6-3-11(7-16(15)21-2)10-19-13-5-4-12(9-18)14(17)8-13/h3-8,19H,10H2,1-2H3
InChIKeyDSKYZXNDGOHSTM-UHFFFAOYSA-N
XLogP3.95
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107276326
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65336582
3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 107280296
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile (CID 107275958) is 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile is COc1ccc(CNc2ccc(C#N)c(Br)c2)cc1OC.
What is the InChIKey of 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is DSKYZXNDGOHSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-6-3-11(7-16(15)21-2)10-19-13-5-4-12(9-18)14(17)8-13/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile?
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107275958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).