3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide

C13H13BrN2OS — CID 115379961

IUPAC3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
SMILESCc1c(NCc2sccc2Br)cccc1C(N)=O
InChIInChI=1S/C13H13BrN2OS/c1-8-9(13(15)17)3-2-4-11(8)16-7-12-10(14)5-6-18-12/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyKPDGMQCLLMKSLI-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.53
Rot. Bonds4

About 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide

3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide (PubChem CID 115379961) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
PubChem CID115379961
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
SMILESCc1c(NCc2sccc2Br)cccc1C(N)=O
InChIInChI=1S/C13H13BrN2OS/c1-8-9(13(15)17)3-2-4-11(8)16-7-12-10(14)5-6-18-12/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyKPDGMQCLLMKSLI-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 115380075
3-[(3-aminothiophen-2-yl)methylamino]-2-methylbenzamide
CID 66385546
2-methyl-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 63656612
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 107112314
5-[(3-carbamoyl-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79614087
2-methyl-3-(1,3-thiazol-5-ylmethylamino)benzamide
CID 62758134
2-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzamide
CID 43694008
3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
CID 112579285
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 112674999
tert-butyl N-[2-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 107240265

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide (CID 115379961) is 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide is Cc1c(NCc2sccc2Br)cccc1C(N)=O.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide?
The InChIKey is KPDGMQCLLMKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-9(13(15)17)3-2-4-11(8)16-7-12-10(14)5-6-18-12/h2-6,16H,7H2,1H3,(H2,15,17).
What are the key properties of 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide?
3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide has a molecular weight of 325.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide is sourced from PubChem (CID 115379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).