N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine

C17H19BrClN — CID 43629875

IUPACN-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)c1ccc(Br)cc1C
InChIInChI=1S/C17H19BrClN/c1-3-10-20-17(13-4-7-15(19)8-5-13)16-9-6-14(18)11-12(16)2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyHBEQFPUKJBJDTI-UHFFFAOYSA-N
MW352.70 g/mol
LogP5.50
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine

N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine (PubChem CID 43629875) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine
PubChem CID43629875
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC NameN-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)c1ccc(Br)cc1C
InChIInChI=1S/C17H19BrClN/c1-3-10-20-17(13-4-7-15(19)8-5-13)16-9-6-14(18)11-12(16)2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyHBEQFPUKJBJDTI-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
1-[(4-Bromophenyl)-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 118109247
N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-phenylbutyl)piperidin-4-amine
CID 166629299
N-(4-bromobenzyl)-N-[2-(2-methylphenyl)ethyl]amine
CID 1825357
N-[(3-bromo-4-chlorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629153
N-[(4-bromo-3-chlorophenyl)methyl]-N-(2-methyl-2-phenylpropyl)piperidin-4-amine
CID 166630763
N-[(4-bromo-3-chlorophenyl)methyl]-N-(3-methyl-2-phenylbutyl)piperidin-4-amine
CID 166636598
Phenethylamine, N-(p-bromobenzyl)-alpha-methyl-, hydrochloride, (+)-
CID 203657
3-(3-Bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
CID 22270718
(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-fluorobutan-2-amine
CID 59682348
(2R,3R)-2-(4-bromo-2-fluorophenyl)-3-(4-chloro-3-fluorophenyl)-2-methylaziridine
CID 123921668
N-[1-[3-(5-bromo-2-methylphenyl)-5-chloro-2-methylphenyl]ethenyl]-2,2-difluoroethanamine
CID 156050758

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine (CID 43629875) is N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)cc1)c1ccc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine?
The InChIKey is HBEQFPUKJBJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-3-10-20-17(13-4-7-15(19)8-5-13)16-9-6-14(18)11-12(16)2/h4-9,11,17,20H,3,10H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine?
N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine has a molecular weight of 352.70 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43629875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).