3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline

C17H20BrN — CID 107630419

IUPAC3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2cccc(Br)c2C)cc1C
InChIInChI=1S/C17H20BrN/c1-11-8-13(3)15(9-12(11)2)10-19-17-7-5-6-16(18)14(17)4/h5-9,19H,10H2,1-4H3
InChIKeyMYQGJFOFNYSINR-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.29
Rot. Bonds3

About 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline

3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 107630419) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID107630419
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2cccc(Br)c2C)cc1C
InChIInChI=1S/C17H20BrN/c1-11-8-13(3)15(9-12(11)2)10-19-17-7-5-6-16(18)14(17)4/h5-9,19H,10H2,1-4H3
InChIKeyMYQGJFOFNYSINR-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-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
CID 107629769
N-[(2-aminophenyl)methyl]-3-bromo-2-methylaniline
CID 107630212
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
CID 107630349
2-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43759441
3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
3-bromo-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107634111
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 107630419) is 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2cccc(Br)c2C)cc1C.
What is the InChIKey of 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is MYQGJFOFNYSINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-11-8-13(3)15(9-12(11)2)10-19-17-7-5-6-16(18)14(17)4/h5-9,19H,10H2,1-4H3.
What are the key properties of 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline 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 3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 107630419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).