2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline

C17H20BrN — CID 82761260

IUPAC2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
SMILESCCC(Nc1cc(C)ccc1Br)c1ccc(C)cc1
InChIInChI=1S/C17H20BrN/c1-4-16(14-8-5-12(2)6-9-14)19-17-11-13(3)7-10-15(17)18/h5-11,16,19H,4H2,1-3H3
InChIKeyMPSIUTAGXWLIJL-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.63
Rot. Bonds4

About 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline

2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline (PubChem CID 82761260) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
PubChem CID82761260
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline
SMILESCCC(Nc1cc(C)ccc1Br)c1ccc(C)cc1
InChIInChI=1S/C17H20BrN/c1-4-16(14-8-5-12(2)6-9-14)19-17-11-13(3)7-10-15(17)18/h5-11,16,19H,4H2,1-3H3
InChIKeyMPSIUTAGXWLIJL-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[1-(4-bromophenyl)propyl]-4-methylaniline
CID 43096177
5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
CID 43555340
2-bromo-N-[1-(2-methoxyphenyl)propyl]-5-methylaniline
CID 82761842
N-(2-bromo-5-methylphenyl)-1-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 82756921
2,5-dichloro-N-[1-(4-methylphenyl)propyl]aniline
CID 43098482
N-(2-bromo-5-methylphenyl)-1-(3-bromophenyl)ethane-1,2-diamine
CID 82756852
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
CID 43107792
N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
CID 107630771
2-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43122613
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
2-fluoro-4-methyl-N-(1-phenylpropyl)aniline
CID 43114235
N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine
CID 114937262

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline?
The IUPAC name of 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline (CID 82761260) is 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline?
The canonical SMILES for 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline is CCC(Nc1cc(C)ccc1Br)c1ccc(C)cc1.
What is the InChIKey of 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline?
The InChIKey is MPSIUTAGXWLIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-4-16(14-8-5-12(2)6-9-14)19-17-11-13(3)7-10-15(17)18/h5-11,16,19H,4H2,1-3H3.
What are the key properties of 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline?
2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline has a molecular weight of 318.26 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[1-(4-methylphenyl)propyl]aniline is sourced from PubChem (CID 82761260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).