1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine

C15H14BrCl2NO — CID 107661048

IUPAC1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2cc(Cl)c(Br)cc2Cl)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-19-8-10-2-4-11(5-3-10)9-20-15-7-13(17)12(16)6-14(15)18/h2-7,19H,8-9H2,1H3
InChIKeyKRJVSLJPHSUYAP-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine

1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine (PubChem CID 107661048) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
PubChem CID107661048
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2cc(Cl)c(Br)cc2Cl)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-19-8-10-2-4-11(5-3-10)9-20-15-7-13(17)12(16)6-14(15)18/h2-7,19H,8-9H2,1H3
InChIKeyKRJVSLJPHSUYAP-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.05
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-[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 62485881
1-[4-[(2,4-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459209
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 107659517
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
CID 107661115
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
CID 107660633
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
1-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686447
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine (CID 107661048) is 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine is CNCc1ccc(COc2cc(Cl)c(Br)cc2Cl)cc1.
What is the InChIKey of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine?
The InChIKey is KRJVSLJPHSUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-19-8-10-2-4-11(5-3-10)9-20-15-7-13(17)12(16)6-14(15)18/h2-7,19H,8-9H2,1H3.
What are the key properties of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine?
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine has a molecular weight of 375.09 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).