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

C15H16BrNO2S — CID 114485449

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C15H16BrNO2S/c1-10-5-11(15(18)19)3-4-12(10)7-17(2)8-14-6-13(16)9-20-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyBUAZDRMGQCRACH-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.15
Rot. Bonds5

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

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid (PubChem CID 114485449) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
PubChem CID114485449
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C15H16BrNO2S/c1-10-5-11(15(18)19)3-4-12(10)7-17(2)8-14-6-13(16)9-20-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyBUAZDRMGQCRACH-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482544
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
CID 62629185
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid (CID 114485449) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid?
The InChIKey is BUAZDRMGQCRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-10-5-11(15(18)19)3-4-12(10)7-17(2)8-14-6-13(16)9-20-14/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid?
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid has a molecular weight of 354.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).