3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline

C16H17BrClN — CID 107582181

IUPAC3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline
SMILESCCC(Nc1cc(C)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN/c1-3-16(12-4-6-14(18)7-5-12)19-15-9-11(2)8-13(17)10-15/h4-10,16,19H,3H2,1-2H3
InChIKeyVFCRZIJGIZZNRN-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.97
Rot. Bonds4

About 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline

3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline (PubChem CID 107582181) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline
PubChem CID107582181
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline
SMILESCCC(Nc1cc(C)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN/c1-3-16(12-4-6-14(18)7-5-12)19-15-9-11(2)8-13(17)10-15/h4-10,16,19H,3H2,1-2H3
InChIKeyVFCRZIJGIZZNRN-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-(3-bromo-5-methylphenyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 107582847
N-(3-bromo-5-methylphenyl)-1-(4-bromophenyl)ethane-1,2-diamine
CID 107582913
4-bromo-N-[1-(4-bromophenyl)propyl]-3,5-dimethylaniline
CID 107571835
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
N-[1-(4-ethylphenyl)propyl]-3-fluoro-5-methylaniline
CID 79054688
5-bromo-2-fluoro-N-[1-(4-methylphenyl)propyl]aniline
CID 43555340
4-[1-(3-bromo-5-methoxyanilino)propyl]phenol
CID 82857921
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 81354126
1-(4-bromophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353537
2,5-dichloro-N-[1-(4-methylphenyl)propyl]aniline
CID 43098482
N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43096244

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline (CID 107582181) is 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline is CCC(Nc1cc(C)cc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline?
The InChIKey is VFCRZIJGIZZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-3-16(12-4-6-14(18)7-5-12)19-15-9-11(2)8-13(17)10-15/h4-10,16,19H,3H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline?
3-bromo-N-[1-(4-chlorophenyl)propyl]-5-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 3-bromo-N-[1-(4-chlorophenyl)propyl]-5-methylaniline is sourced from PubChem (CID 107582181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).