3-bromo-2-methyl-N-(3-phenylbutyl)aniline

C17H20BrN — CID 107630204

IUPAC3-bromo-2-methyl-N-(3-phenylbutyl)aniline
SMILESCc1c(Br)cccc1NCCC(C)c1ccccc1
InChIInChI=1S/C17H20BrN/c1-13(15-7-4-3-5-8-15)11-12-19-17-10-6-9-16(18)14(17)2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyGGQQGRSJEJFSEM-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.36
Rot. Bonds5

About 3-bromo-2-methyl-N-(3-phenylbutyl)aniline

3-bromo-2-methyl-N-(3-phenylbutyl)aniline (PubChem CID 107630204) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-(3-phenylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-(3-phenylbutyl)aniline
PubChem CID107630204
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-bromo-2-methyl-N-(3-phenylbutyl)aniline
SMILESCc1c(Br)cccc1NCCC(C)c1ccccc1
InChIInChI=1S/C17H20BrN/c1-13(15-7-4-3-5-8-15)11-12-19-17-10-6-9-16(18)14(17)2/h3-10,13,19H,11-12H2,1-2H3
InChIKeyGGQQGRSJEJFSEM-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876494
3-bromo-2-methyl-N-(2-phenylethyl)aniline
CID 107629722
N-(3-phenylbutyl)-2-propylaniline
CID 63434100
2-(3-phenylbutylamino)benzoic acid
CID 63423081
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207
2,5-difluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 103584755
4-methyl-N-(3-phenylbutyl)pyridin-3-amine
CID 55201696
4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 62988549
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
3-(3-bromo-2-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 107635829
N-(3-bromo-2-methylphenyl)-2-phenylpropanamide
CID 104917334
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-(3-phenylbutyl)aniline?
The IUPAC name of 3-bromo-2-methyl-N-(3-phenylbutyl)aniline (CID 107630204) is 3-bromo-2-methyl-N-(3-phenylbutyl)aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-(3-phenylbutyl)aniline?
The canonical SMILES for 3-bromo-2-methyl-N-(3-phenylbutyl)aniline is Cc1c(Br)cccc1NCCC(C)c1ccccc1.
What is the InChIKey of 3-bromo-2-methyl-N-(3-phenylbutyl)aniline?
The InChIKey is GGQQGRSJEJFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-13(15-7-4-3-5-8-15)11-12-19-17-10-6-9-16(18)14(17)2/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-(3-phenylbutyl)aniline?
3-bromo-2-methyl-N-(3-phenylbutyl)aniline has a molecular weight of 318.26 g/mol, XLogP of 5.36, 5 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-(3-phenylbutyl)aniline is sourced from PubChem (CID 107630204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).