N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine

C17H19BrClNO — CID 63458841

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
SMILESCOc1ccc(CN(C)C(C)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H19BrClNO/c1-12(14-6-4-5-7-16(14)19)20(2)11-13-8-9-17(21-3)15(18)10-13/h4-10,12H,11H2,1-3H3
InChIKeyLTLFYAHJVIWKTO-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.30
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine (PubChem CID 63458841) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
PubChem CID63458841
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
SMILESCOc1ccc(CN(C)C(C)c2ccccc2Cl)cc1Br
InChIInChI=1S/C17H19BrClNO/c1-12(14-6-4-5-7-16(14)19)20(2)11-13-8-9-17(21-3)15(18)10-13/h4-10,12H,11H2,1-3H3
InChIKeyLTLFYAHJVIWKTO-UHFFFAOYSA-N
XLogP5.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 63459012
3-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenyl)propan-1-ol
CID 79454053
2-chloro-5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 62979816
N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxy-N-methylpropan-2-amine
CID 60964408
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
CID 60688895
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 63457680
1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]ethanamine
CID 81374017
2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
CID 42957834
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
(1R)-1-[2-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 63364819
1-(3-bromo-2-chlorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanol
CID 115779442

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine (CID 63458841) is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine is COc1ccc(CN(C)C(C)c2ccccc2Cl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
The InChIKey is LTLFYAHJVIWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-12(14-6-4-5-7-16(14)19)20(2)11-13-8-9-17(21-3)15(18)10-13/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine has a molecular weight of 368.70 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 63458841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).