N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine

C16H16BrCl2N — CID 115851243

IUPACN-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Br)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16BrCl2N/c1-3-20-16(11-8-7-10(2)13(17)9-11)12-5-4-6-14(18)15(12)19/h4-9,16,20H,3H2,1-2H3
InChIKeyWJQSTGBGTHKOLB-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.76
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine

N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine (PubChem CID 115851243) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine
PubChem CID115851243
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC NameN-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Br)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16BrCl2N/c1-3-20-16(11-8-7-10(2)13(17)9-11)12-5-4-6-14(18)15(12)19/h4-9,16,20H,3H2,1-2H3
InChIKeyWJQSTGBGTHKOLB-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-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851170
N-[(3-bromophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 63413138
N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105397062
N-[(3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 63412201
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(3-bromo-4-methylphenyl)-phenylmethyl]ethanamine
CID 81471923
N-[bis(2,3-dichlorophenyl)methyl]ethanamine
CID 115851351
N-[(2,3-dichlorophenyl)-(3-iodophenyl)methyl]ethanamine
CID 115851391
N-[(2,3-dichlorophenyl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 106755221
N-[(2,3-dichlorophenyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 115854889
N-[(5-bromo-2-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851389
N-[(4-bromo-2-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851142

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine (CID 115851243) is N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine is CCNC(c1ccc(C)c(Br)c1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine?
The InChIKey is WJQSTGBGTHKOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-3-20-16(11-8-7-10(2)13(17)9-11)12-5-4-6-14(18)15(12)19/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine?
N-[(3-bromo-4-methylphenyl)-(2,3-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-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 115851243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).