4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline

C17H20BrN — CID 107572266

IUPAC4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
SMILESCc1cccc(CNc2cc(C)c(Br)c(C)c2)c1C
InChIInChI=1S/C17H20BrN/c1-11-6-5-7-15(14(11)4)10-19-16-8-12(2)17(18)13(3)9-16/h5-9,19H,10H2,1-4H3
InChIKeyGXIIJQVXAQXPIW-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.29
Rot. Bonds3

About 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline

4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline (PubChem CID 107572266) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
PubChem CID107572266
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
SMILESCc1cccc(CNc2cc(C)c(Br)c(C)c2)c1C
InChIInChI=1S/C17H20BrN/c1-11-6-5-7-15(14(11)4)10-19-16-8-12(2)17(18)13(3)9-16/h5-9,19H,10H2,1-4H3
InChIKeyGXIIJQVXAQXPIW-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dichloro-N-[(2,3-dimethylphenyl)methyl]aniline
CID 55198820
N-[(2,3-dimethylphenyl)methyl]-3,4,5-trifluoroaniline
CID 62809302
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2,4,6-tribromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63425775
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
2,5-dibromo-N-[(2,3-dimethylphenyl)methyl]aniline
CID 63446574
N-[(2,3-dimethylphenyl)methyl]-2,4,6-trimethylaniline
CID 55191577
N-[(2,3-dimethylphenyl)methyl]-4-methoxyaniline
CID 54944362
N-[(2,3-dimethylphenyl)methyl]-2-methylaniline
CID 54944772
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3,5-dimethylaniline
CID 107571724
2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline
CID 104723045

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline (CID 107572266) is 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline is Cc1cccc(CNc2cc(C)c(Br)c(C)c2)c1C.
What is the InChIKey of 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline?
The InChIKey is GXIIJQVXAQXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-11-6-5-7-15(14(11)4)10-19-16-8-12(2)17(18)13(3)9-16/h5-9,19H,10H2,1-4H3.
What are the key properties of 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline?
4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline has a molecular weight of 318.26 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 107572266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).