4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide

C13H13BrN2OS — CID 43706863

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-4-11(8)16-7-10-3-5-12(14)18-10/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyKMLUIIFONODMFA-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.53
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide

4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide (PubChem CID 43706863) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
PubChem CID43706863
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-4-11(8)16-7-10-3-5-12(14)18-10/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyKMLUIIFONODMFA-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

4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide
CID 62085907
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
3-[(5-bromothiophen-2-yl)methylamino]-N,4-dimethylbenzamide
CID 43726901
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,3-dimethylbenzamide
CID 102833731
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43735629
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide (CID 43706863) is 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1NCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The InChIKey is KMLUIIFONODMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-4-11(8)16-7-10-3-5-12(14)18-10/h2-6,16H,7H2,1H3,(H2,15,17).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
4-[(5-bromothiophen-2-yl)methylamino]-3-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 4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide is sourced from PubChem (CID 43706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).