1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride

C14H13BrCl3NO — CID 126807634

IUPAC1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
SMILESCNCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br.Cl
InChIInChI=1S/C14H12BrCl2NO.ClH/c1-18-8-9-2-3-10(6-12(9)15)19-11-4-5-13(16)14(17)7-11;/h2-7,18H,8H2,1H3;1H
InChIKeyKKLYRNCBDQDDKO-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.69
Rot. Bonds4

About 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride

1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride (PubChem CID 126807634) has the molecular formula C14H13BrCl3NO and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
PubChem CID126807634
Molecular FormulaC14H13BrCl3NO
Molecular Weight397.53 g/mol
Exact Mass394.92
IUPAC Name1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
SMILESCNCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br.Cl
InChIInChI=1S/C14H12BrCl2NO.ClH/c1-18-8-9-2-3-10(6-12(9)15)19-11-4-5-13(16)14(17)7-11;/h2-7,18H,8H2,1H3;1H
InChIKeyKKLYRNCBDQDDKO-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dichlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81250238
1-[4-(3-chloro-4-fluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63879873
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 107659558
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 141198794
2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene
CID 114060640
1-[4-(3,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55222155
1-[4-chloro-2-(3-chloro-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 44562614
1-[4-(3,4-dichlorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63551292
2-bromo-1-(chloromethyl)-4-(2-chloro-5-methylphenoxy)benzene
CID 114060625

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride (CID 126807634) is 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride is CNCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br.Cl.
What is the InChIKey of 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride?
The InChIKey is KKLYRNCBDQDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO.ClH/c1-18-8-9-2-3-10(6-12(9)15)19-11-4-5-13(16)14(17)7-11;/h2-7,18H,8H2,1H3;1H.
What are the key properties of 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride?
1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride has a molecular weight of 397.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 126807634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).