1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine

C16H17BrClNO — CID 43282565

IUPAC1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C16H17BrClNO/c1-10-6-14(18)7-11(2)16(10)20-15-8-13(17)5-4-12(15)9-19-3/h4-8,19H,9H2,1-3H3
InChIKeyGOCBWYFPFPQLFO-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.23
Rot. Bonds4

About 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine

1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 43282565) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine
PubChem CID43282565
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C16H17BrClNO/c1-10-6-14(18)7-11(2)16(10)20-15-8-13(17)5-4-12(15)9-19-3/h4-8,19H,9H2,1-3H3
InChIKeyGOCBWYFPFPQLFO-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(2,3-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 43282787
4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
CID 65342585
5-chloro-2-[5-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 114846926
1-[4-bromo-2-(1,4-dimethylindol-5-yl)oxyphenyl]-N-methylmethanamine
CID 11559523
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
1-[4-(5-bromo-2-chlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81251035
1-[4-chloro-2-(3,4-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 44562943
1-[4-bromo-2-(3-ethoxyphenoxy)phenyl]-N-methylmethanamine
CID 62336542
1-[2-(1,3-benzodioxol-5-yloxy)-4-bromophenyl]-N-methylmethanamine
CID 43282407
1-[4-chloro-2-(2,4-dimethylphenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796314
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine (CID 43282565) is 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Br)cc1Oc1c(C)cc(Cl)cc1C.
What is the InChIKey of 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is GOCBWYFPFPQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-10-6-14(18)7-11(2)16(10)20-15-8-13(17)5-4-12(15)9-19-3/h4-8,19H,9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine?
1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 354.68 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 43282565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).