(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine

C13H12BrCl2NOS — CID 103400588

IUPAC(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1scc(C)c1Cl
InChIInChI=1S/C13H12BrCl2NOS/c1-6-5-19-13(10(6)16)11(17)8-3-7(15)4-9(14)12(8)18-2/h3-5,11H,17H2,1-2H3
InChIKeyDIFWHAAAZRDGHB-UHFFFAOYSA-N
MW381.12 g/mol
LogP5.18
Rot. Bonds3

About (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine

(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine (PubChem CID 103400588) has the molecular formula C13H12BrCl2NOS and a molecular weight of 381.12 g/mol. Its IUPAC name is (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
PubChem CID103400588
Molecular FormulaC13H12BrCl2NOS
Molecular Weight381.12 g/mol
Exact Mass378.92
IUPAC Name(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1scc(C)c1Cl
InChIInChI=1S/C13H12BrCl2NOS/c1-6-5-19-13(10(6)16)11(17)8-3-7(15)4-9(14)12(8)18-2/h3-5,11H,17H2,1-2H3
InChIKeyDIFWHAAAZRDGHB-UHFFFAOYSA-N
XLogP5.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.12
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401379
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
(3-bromo-5-chloro-2-methoxyphenyl)-(3-bromo-4-methylphenyl)methanamine
CID 81471992
(3-bromo-5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methanamine
CID 43106958
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanamine
CID 43110728
1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine
CID 61407060
3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807715
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80642254
(3-bromo-5-chloro-2-methoxyphenyl)-(5-bromo-3-pyridinyl)methanamine
CID 43125118
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286
1-benzothiophen-3-yl-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400623
(3-bromo-4-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401408

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The IUPAC name of (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine (CID 103400588) is (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine.
What is the SMILES notation for (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The canonical SMILES for (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine is COc1c(Br)cc(Cl)cc1C(N)c1scc(C)c1Cl.
What is the InChIKey of (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The InChIKey is DIFWHAAAZRDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NOS/c1-6-5-19-13(10(6)16)11(17)8-3-7(15)4-9(14)12(8)18-2/h3-5,11H,17H2,1-2H3.
What are the key properties of (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine has a molecular weight of 381.12 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 103400588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).