N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

C17H18BrClFN — CID 107992992

IUPACN-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(13-6-5-12(19)10-15(13)18)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyOUTXWRUXCFGRPJ-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.64
Rot. Bonds5

About N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 107992992) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
PubChem CID107992992
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H18BrClFN/c1-3-8-21-17(13-6-5-12(19)10-15(13)18)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyOUTXWRUXCFGRPJ-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(2-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268580
N-[(2-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 106861045
N-[(2-bromo-5-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115827956
N-[(2,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496101
N-[(3,6-dimethylpyridazin-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105143284
N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038165
N-[(2-bromo-4-methoxyphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62514992
N-[(2-chloro-4-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 106857172

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (CID 107992992) is N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)ccc1F)c1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is OUTXWRUXCFGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-3-8-21-17(13-6-5-12(19)10-15(13)18)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107992992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).