1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine

C14H12BrCl2NO — CID 81154583

IUPAC1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H12BrCl2NO/c1-18-8-9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-7,18H,8H2,1H3
InChIKeyVULVAQUDTJTKMC-UHFFFAOYSA-N
MW361.07 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine

1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine (PubChem CID 81154583) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
PubChem CID81154583
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H12BrCl2NO/c1-18-8-9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-7,18H,8H2,1H3
InChIKeyVULVAQUDTJTKMC-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.07
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-bromo-5-fluorophenoxy)-3-chlorophenyl]-N-methylmethanamine
CID 81331494
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995
1-[4-(5-bromo-2-chlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81251035
1-[3-(2-chloro-4-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407266
1-[4-(5-bromo-2-fluorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 114674328
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylmethanamine
CID 81155141
1-[2-(5-bromo-2-chlorophenoxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114928707
1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
CID 43282453
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 107659517
[4-[2-chloro-4-(methylaminomethyl)phenoxy]-3-methoxyphenyl]methanol
CID 107743646
[4-(4-bromo-2-chlorophenoxy)-3-chlorophenyl]methanamine
CID 63458084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine (CID 81154583) is 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine is CNCc1ccc(Oc2cc(Br)ccc2Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine?
The InChIKey is VULVAQUDTJTKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c1-18-8-9-2-5-13(12(17)6-9)19-14-7-10(15)3-4-11(14)16/h2-7,18H,8H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine?
1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine has a molecular weight of 361.07 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 81154583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).