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

C15H14BrCl2NO — CID 107659558

IUPAC1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1C
InChIInChI=1S/C15H14BrCl2NO/c1-9-5-11(4-3-10(9)8-19-2)20-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyPLDKLVUNWBVQIC-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.58
Rot. Bonds4

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

1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine (PubChem CID 107659558) 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)-2-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
PubChem CID107659558
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1C
InChIInChI=1S/C15H14BrCl2NO/c1-9-5-11(4-3-10(9)8-19-2)20-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyPLDKLVUNWBVQIC-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

[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]methanamine
CID 107655066
1-[4-(2-chloro-4-methylphenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63552216
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 107659517
1-[4-(3,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55222155
1-[4-(3-chloro-4-fluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63879873
N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 63550708
4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 107658362
1-[4-chloro-2-(3,4-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 44562943
N-methyl-1-(2-methyl-4-naphthalen-1-yloxyphenyl)methanamine
CID 63552196
1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126807634
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine (CID 107659558) is 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine is CNCc1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1C.
What is the InChIKey of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine?
The InChIKey is PLDKLVUNWBVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-9-5-11(4-3-10(9)8-19-2)20-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine?
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-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-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 107659558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).