N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine

C17H18BrClFN — CID 104851377

IUPACN-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-5-10(2)6-13(18)8-12)14-7-11(3)16(20)9-15(14)19/h5-9,17,21H,4H2,1-3H3
InChIKeyHAXVQWSMXYKXSS-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.56
Rot. Bonds4

About N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine

N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 104851377) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID104851377
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-5-10(2)6-13(18)8-12)14-7-11(3)16(20)9-15(14)19/h5-9,17,21H,4H2,1-3H3
InChIKeyHAXVQWSMXYKXSS-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108
N-[(2,4-difluoro-5-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 79725395
N-[(3-bromo-5-methylphenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130305
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(3-bromo-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852310
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 104851219
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(3,5-dibromophenyl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 107974842
1-(2-chloro-4-fluoro-5-methylphenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 81323089
N-[(3-bromo-5-chlorophenyl)-(4-chloro-2,5-dimethylphenyl)methyl]ethanamine
CID 107950635
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine (CID 104851377) is N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(Br)c1)c1cc(C)c(F)cc1Cl.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is HAXVQWSMXYKXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-21-17(12-5-10(2)6-13(18)8-12)14-7-11(3)16(20)9-15(14)19/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine has a molecular weight of 370.69 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 104851377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).