1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine

C15H14BrCl2NO — CID 107659517

IUPAC1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C15H14BrCl2NO/c1-9-3-4-10(8-19-2)5-14(9)20-15-7-12(17)11(16)6-13(15)18/h3-7,19H,8H2,1-2H3
InChIKeyAUNOLGGUWRDNFX-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.58
Rot. Bonds4

About 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine

1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine (PubChem CID 107659517) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
PubChem CID107659517
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C15H14BrCl2NO/c1-9-3-4-10(8-19-2)5-14(9)20-15-7-12(17)11(16)6-13(15)18/h3-7,19H,8H2,1-2H3
InChIKeyAUNOLGGUWRDNFX-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chloro-4-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407266
1-[3-(2,4-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406792
1-[3-(5-chloro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407414
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107661048
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 107659558
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]methanol
CID 107659090
1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
CID 81154583
1-[3-(3,4-dimethylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406718
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995
1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
CID 43282453
1-[3-(4-fluoro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407476

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine (CID 107659517) is 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine is CNCc1ccc(C)c(Oc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine?
The InChIKey is AUNOLGGUWRDNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-9-3-4-10(8-19-2)5-14(9)20-15-7-12(17)11(16)6-13(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine?
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine has a molecular weight of 375.09 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 107659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).