2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline

C16H17BrClN — CID 43107792

IUPAC2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
SMILESCCC(Nc1ccc(C)cc1Br)c1cccc(Cl)c1
InChIInChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(18)10-12)19-16-8-7-11(2)9-14(16)17/h4-10,15,19H,3H2,1-2H3
InChIKeyKDBZRTGNLGBHMZ-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.97
Rot. Bonds4

About 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline

2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline (PubChem CID 43107792) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
PubChem CID43107792
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
SMILESCCC(Nc1ccc(C)cc1Br)c1cccc(Cl)c1
InChIInChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(18)10-12)19-16-8-7-11(2)9-14(16)17/h4-10,15,19H,3H2,1-2H3
InChIKeyKDBZRTGNLGBHMZ-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-chlorophenyl)propyl]-2,4-dimethylaniline
CID 43108475
2-bromo-N-[1-(4-bromophenyl)propyl]-4-methylaniline
CID 43096177
N-[1-(3-chlorophenyl)propyl]-2,3-dimethylaniline
CID 43097470
N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
CID 107630771
4-bromo-N-[1-(3-chlorophenyl)propyl]aniline
CID 43101702
N-[1-(3-chlorophenyl)propyl]-2,3-difluoroaniline
CID 63452522
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
CID 43736124
N-[1-(3-chlorophenyl)propyl]-2-methoxyaniline
CID 43109420
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzamide
CID 43706964
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline (CID 43107792) is 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline is CCC(Nc1ccc(C)cc1Br)c1cccc(Cl)c1.
What is the InChIKey of 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline?
The InChIKey is KDBZRTGNLGBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(18)10-12)19-16-8-7-11(2)9-14(16)17/h4-10,15,19H,3H2,1-2H3.
What are the key properties of 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline?
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline has a molecular weight of 338.68 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline is sourced from PubChem (CID 43107792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).