4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid

C13H12BrNO2S — CID 43736169

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrNO2S/c1-8-4-9(13(16)17)2-3-12(8)15-6-11-5-10(14)7-18-11/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyORTVQJFQWFRRBB-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.13
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid

4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid (PubChem CID 43736169) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
PubChem CID43736169
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H12BrNO2S/c1-8-4-9(13(16)17)2-3-12(8)15-6-11-5-10(14)7-18-11/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyORTVQJFQWFRRBB-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
2-[(4-bromothiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 62034388
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid (CID 43736169) is 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is ORTVQJFQWFRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-4-9(13(16)17)2-3-12(8)15-6-11-5-10(14)7-18-11/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 326.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).