1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

C15H16Br3NOS — CID 107961308

IUPAC1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C15H16Br3NOS/c1-7-5-10(16)8(2)12(14(7)20-4)13(19-3)9-6-11(17)21-15(9)18/h5-6,13,19H,1-4H3
InChIKeyFHIXHJZDSZUIPL-UHFFFAOYSA-N
MW498.08 g/mol
LogP5.97
Rot. Bonds4

About 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine

1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107961308) has the molecular formula C15H16Br3NOS and a molecular weight of 498.08 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
PubChem CID107961308
Molecular FormulaC15H16Br3NOS
Molecular Weight498.08 g/mol
Exact Mass494.85
IUPAC Name1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C15H16Br3NOS/c1-7-5-10(16)8(2)12(14(7)20-4)13(19-3)9-6-11(17)21-15(9)18/h5-6,13,19H,1-4H3
InChIKeyFHIXHJZDSZUIPL-UHFFFAOYSA-N
XLogP5.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.08
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960613
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2-methylnaphthalen-1-yl)methanamine
CID 107961216
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43486963
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(4,5-dibromothiophen-2-yl)-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83057656
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 114375192
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 43486875
[(2,5-dibromothiophen-3-yl)-(2,3-dimethylphenyl)methyl]hydrazine
CID 107970220
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(5-methyl-3-pyridinyl)methanamine
CID 107968856

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine (CID 107961308) is 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is CNC(c1cc(Br)sc1Br)c1c(C)c(Br)cc(C)c1OC.
What is the InChIKey of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is FHIXHJZDSZUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br3NOS/c1-7-5-10(16)8(2)12(14(7)20-4)13(19-3)9-6-11(17)21-15(9)18/h5-6,13,19H,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine?
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 498.08 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107961308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).