3-bromo-4-methyl-N-(1-phenylbutyl)aniline

C17H20BrN — CID 63463611

IUPAC3-bromo-4-methyl-N-(1-phenylbutyl)aniline
SMILESCCCC(Nc1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrN/c1-3-7-17(14-8-5-4-6-9-14)19-15-11-10-13(2)16(18)12-15/h4-6,8-12,17,19H,3,7H2,1-2H3
InChIKeyHSHMUDSNRJQMAT-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.71
Rot. Bonds5

About 3-bromo-4-methyl-N-(1-phenylbutyl)aniline

3-bromo-4-methyl-N-(1-phenylbutyl)aniline (PubChem CID 63463611) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(1-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(1-phenylbutyl)aniline
PubChem CID63463611
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-bromo-4-methyl-N-(1-phenylbutyl)aniline
SMILESCCCC(Nc1ccc(C)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrN/c1-3-7-17(14-8-5-4-6-9-14)19-15-11-10-13(2)16(18)12-15/h4-6,8-12,17,19H,3,7H2,1-2H3
InChIKeyHSHMUDSNRJQMAT-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-(3,3-dimethyl-1-phenylbutyl)-4-methylaniline
CID 63464243
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103464261
3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
CID 81457666
3-bromo-N-[1-(4-ethylphenyl)propyl]-4-methylaniline
CID 63464250
5-methyl-N-(1-phenylbutyl)pyridin-3-amine
CID 113354141
2,5-dimethyl-N-(1-phenylbutyl)aniline
CID 43110358
3,5-difluoro-N-(1-phenylbutyl)aniline
CID 43095450
4-bromo-N-(1-phenylpentyl)aniline
CID 43762744
3-bromo-N-heptan-3-yl-4-methylaniline
CID 63946952
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565
4-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)aniline
CID 63455924
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(1-phenylbutyl)aniline?
The IUPAC name of 3-bromo-4-methyl-N-(1-phenylbutyl)aniline (CID 63463611) is 3-bromo-4-methyl-N-(1-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-(1-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-4-methyl-N-(1-phenylbutyl)aniline is CCCC(Nc1ccc(C)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-4-methyl-N-(1-phenylbutyl)aniline?
The InChIKey is HSHMUDSNRJQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-3-7-17(14-8-5-4-6-9-14)19-15-11-10-13(2)16(18)12-15/h4-6,8-12,17,19H,3,7H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-N-(1-phenylbutyl)aniline?
3-bromo-4-methyl-N-(1-phenylbutyl)aniline has a molecular weight of 318.26 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(1-phenylbutyl)aniline is sourced from PubChem (CID 63463611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).