4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile

C17H17BrN2O — CID 106787761

IUPAC4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2c(C)cc(C)cc2Br)ccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-11-6-12(2)17(15(18)7-11)20-10-13-4-5-14(9-19)16(8-13)21-3/h4-8,20H,10H2,1-3H3
InChIKeyZLVGEWYDAFPDHQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.56
Rot. Bonds4

About 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile

4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile (PubChem CID 106787761) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
PubChem CID106787761
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2c(C)cc(C)cc2Br)ccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-11-6-12(2)17(15(18)7-11)20-10-13-4-5-14(9-19)16(8-13)21-3/h4-8,20H,10H2,1-3H3
InChIKeyZLVGEWYDAFPDHQ-UHFFFAOYSA-N
XLogP4.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
CID 43773583
4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile (CID 106787761) is 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile is COc1cc(CNc2c(C)cc(C)cc2Br)ccc1C#N.
What is the InChIKey of 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is ZLVGEWYDAFPDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-6-12(2)17(15(18)7-11)20-10-13-4-5-14(9-19)16(8-13)21-3/h4-8,20H,10H2,1-3H3.
What are the key properties of 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile?
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).