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

C13H13BrN2OS — CID 113298001

IUPAC4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1sccc1Br
InChIInChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-3-11(8)16-7-12-10(14)4-5-18-12/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyJOUCIIUODCQRFR-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.53
Rot. Bonds4

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

4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide (PubChem CID 113298001) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
PubChem CID113298001
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1sccc1Br
InChIInChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-3-11(8)16-7-12-10(14)4-5-18-12/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeyJOUCIIUODCQRFR-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

methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide
CID 62085907
3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
CID 115379961
4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
4-[(3-aminothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 66385780
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
3-[(3-aminothiophen-2-yl)methylamino]-4-methoxybenzamide
CID 66386759

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide (CID 113298001) is 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1NCc1sccc1Br.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
The InChIKey is JOUCIIUODCQRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-6-9(13(15)17)2-3-11(8)16-7-12-10(14)4-5-18-12/h2-6,16H,7H2,1H3,(H2,15,17).
What are the key properties of 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide?
4-[(3-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-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide is sourced from PubChem (CID 113298001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).