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

C17H18BrClFN — CID 81110203

IUPACN-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(F)cc1Cl)c1cc(C)ccc1Br
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-7-10(2)5-6-14(12)18)13-8-11(3)16(20)9-15(13)19/h5-9,17,21H,4H2,1-3H3
InChIKeyXPLCWQPTKZJVKE-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.56
Rot. Bonds4

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

N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 81110203) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID81110203
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(F)cc1Cl)c1cc(C)ccc1Br
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-7-10(2)5-6-14(12)18)13-8-11(3)16(20)9-15(13)19/h5-9,17,21H,4H2,1-3H3
InChIKeyXPLCWQPTKZJVKE-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-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 104851377
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine (CID 81110203) is N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)c(F)cc1Cl)c1cc(C)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is XPLCWQPTKZJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-21-17(12-7-10(2)5-6-14(12)18)13-8-11(3)16(20)9-15(13)19/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine?
N-[(2-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-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 81110203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).