1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C13H11Br3ClNOS — CID 107960613

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C13H11Br3ClNOS/c1-18-11(8-5-10(15)20-13(8)16)7-3-6(17)4-9(14)12(7)19-2/h3-5,11,18H,1-2H3
InChIKeyXOVNKEPHRNKYAK-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.01
Rot. Bonds4

About 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107960613) has the molecular formula C13H11Br3ClNOS and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID107960613
Molecular FormulaC13H11Br3ClNOS
Molecular Weight504.47 g/mol
Exact Mass500.78
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C13H11Br3ClNOS/c1-18-11(8-5-10(15)20-13(8)16)7-3-6(17)4-9(14)12(7)19-2/h3-5,11,18H,1-2H3
InChIKeyXOVNKEPHRNKYAK-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,3-dichlorophenyl)-N-methylmethanamine
CID 43480353
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 43480322
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43480336
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961308
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
N-[(3-bromo-5-chloro-2-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494050
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43480257
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 43486940
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 107960613) is 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1cc(Br)sc1Br)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is XOVNKEPHRNKYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3ClNOS/c1-18-11(8-5-10(15)20-13(8)16)7-3-6(17)4-9(14)12(7)19-2/h3-5,11,18H,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 504.47 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107960613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).