N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine

C16H16BrCl2N — CID 104851219

IUPACN-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2N/c1-3-20-16(11-4-5-14(18)15(19)9-11)12-6-10(2)7-13(17)8-12/h4-9,16,20H,3H2,1-2H3
InChIKeyLBCFPXKDAZKLJF-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.76
Rot. Bonds4

About N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine

N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine (PubChem CID 104851219) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine
PubChem CID104851219
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC NameN-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16BrCl2N/c1-3-20-16(11-4-5-14(18)15(19)9-11)12-6-10(2)7-13(17)8-12/h4-9,16,20H,3H2,1-2H3
InChIKeyLBCFPXKDAZKLJF-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.12
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-3-pyridinyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 43492810
N-[(3-bromo-5-methylphenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130305
N-[(3,4-dichlorophenyl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 43492862
N-[(3-bromo-5-methylphenyl)-(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 104851214
N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine
CID 104851189
N-[(3,4-dichlorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43491461
N-[(3-chloro-4-methylphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 107562129
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79704190
N-[(2,4-dibromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 107944930
N-[(3-bromo-4-chlorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 115567422
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 43492849
N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 104851377

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine (CID 104851219) is N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine is CCNC(c1cc(C)cc(Br)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine?
The InChIKey is LBCFPXKDAZKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-3-20-16(11-4-5-14(18)15(19)9-11)12-6-10(2)7-13(17)8-12/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine?
N-[(3-bromo-5-methylphenyl)-(3,4-dichlorophenyl)methyl]ethanamine has a molecular weight of 373.12 g/mol, XLogP of 5.76, 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)-(3,4-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 104851219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).