N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine

C16H16BrCl2NO — CID 107987395

IUPACN-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H16BrCl2NO/c1-3-20-16(12-6-5-11(18)9-13(12)17)10-4-7-15(21-2)14(19)8-10/h4-9,16,20H,3H2,1-2H3
InChIKeyOKQPMDZDHKJGPH-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.46
Rot. Bonds5

About N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine

N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 107987395) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
PubChem CID107987395
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H16BrCl2NO/c1-3-20-16(12-6-5-11(18)9-13(12)17)10-4-7-15(21-2)14(19)8-10/h4-9,16,20H,3H2,1-2H3
InChIKeyOKQPMDZDHKJGPH-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 82872461
N-[(2-bromo-4-chlorophenyl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 107987462
N-[(2-bromo-3-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 81499377
N-[(2-bromo-4-chlorophenyl)-(4-propylphenyl)methyl]ethanamine
CID 107987414
N-[(2-chloro-3-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 81454945
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(2,4-dichlorophenyl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81288457
N-[(5-chloro-2-methoxyphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489321
N-[(2-bromo-4-fluorophenyl)-(3-bromo-4-methoxyphenyl)methyl]ethanamine
CID 43487803
N-[(5-chloro-2-methoxyphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43491448
N-[(4-chloro-2-fluorophenyl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 105022572
N-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine (CID 107987395) is N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC)c(Cl)c1)c1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is OKQPMDZDHKJGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-3-20-16(12-6-5-11(18)9-13(12)17)10-4-7-15(21-2)14(19)8-10/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 389.12 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).