(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine

C13H13BrClNS — CID 81290487

IUPAC(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine
SMILESCc1cc(C)c(C(N)c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H13BrClNS/c1-7-5-8(2)17-13(7)12(16)9-3-4-10(14)11(15)6-9/h3-6,12H,16H2,1-2H3
InChIKeyXICYCWJUTAQTRT-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.83
Rot. Bonds2

About (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine

(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine (PubChem CID 81290487) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine
PubChem CID81290487
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine
SMILESCc1cc(C)c(C(N)c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H13BrClNS/c1-7-5-8(2)17-13(7)12(16)9-3-4-10(14)11(15)6-9/h3-6,12H,16H2,1-2H3
InChIKeyXICYCWJUTAQTRT-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 107992087
2,3-dihydro-1H-inden-5-yl-(3,5-dimethylthiophen-2-yl)methanamine
CID 81156015
(5-bromo-4-methylthiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methanamine
CID 81156396
(3-bromo-5-methylthiophen-2-yl)-(3,5-dichlorophenyl)methanamine
CID 65279390
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
[4-(difluoromethoxy)phenyl]-(3,5-dimethylthiophen-2-yl)methanamine
CID 81157249
(3-bromo-5-methylthiophen-2-yl)-(4-tert-butylphenyl)methanamine
CID 65279555
(3,5-dimethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 81157473
(1R)-1-(4-bromo-3-chlorophenyl)propan-1-amine
CID 130699468
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
1-(3,4-dichlorophenyl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81155759

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine?
The IUPAC name of (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine (CID 81290487) is (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine is Cc1cc(C)c(C(N)c2ccc(Br)c(Cl)c2)s1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine?
The InChIKey is XICYCWJUTAQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-7-5-8(2)17-13(7)12(16)9-3-4-10(14)11(15)6-9/h3-6,12H,16H2,1-2H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine?
(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine has a molecular weight of 330.68 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine is sourced from PubChem (CID 81290487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).