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

C13H12Br2N2O2 — CID 62085907

IUPAC4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H12Br2N2O2/c1-7-4-8(13(16)18)2-3-11(7)17-6-9-5-10(14)12(15)19-9/h2-5,17H,6H2,1H3,(H2,16,18)
InChIKeyVNIBVLDYRXXCOT-UHFFFAOYSA-N
MW388.06 g/mol
LogP3.82
Rot. Bonds4

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

4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide (PubChem CID 62085907) has the molecular formula C13H12Br2N2O2 and a molecular weight of 388.06 g/mol. Its IUPAC name is 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide
PubChem CID62085907
Molecular FormulaC13H12Br2N2O2
Molecular Weight388.06 g/mol
Exact Mass385.93
IUPAC Name4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H12Br2N2O2/c1-7-4-8(13(16)18)2-3-11(7)17-6-9-5-10(14)12(15)19-9/h2-5,17H,6H2,1H3,(H2,16,18)
InChIKeyVNIBVLDYRXXCOT-UHFFFAOYSA-N
XLogP3.82
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
4-[(5-bromofuran-2-yl)methylamino]-N,3-dimethylbenzamide
CID 43740112
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-[(5-hydroxy-2-pyridinyl)methylamino]-3-methylbenzamide
CID 79776352
3-methyl-4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzamide
CID 167779651
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
4-[(5-benzyl-1,2-oxazol-3-yl)methylamino]-3-methylbenzamide
CID 166321411
4-(heptylamino)-3-methylbenzamide
CID 43706885
4-(1-benzofuran-2-ylmethylamino)-3-methylbenzoic acid
CID 43736002
4-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbenzamide
CID 115951248

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide?
The IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide (CID 62085907) is 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide.
What is the SMILES notation for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide?
The canonical SMILES for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1NCc1cc(Br)c(Br)o1.
What is the InChIKey of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide?
The InChIKey is VNIBVLDYRXXCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2/c1-7-4-8(13(16)18)2-3-11(7)17-6-9-5-10(14)12(15)19-9/h2-5,17H,6H2,1H3,(H2,16,18).
What are the key properties of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide?
4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide has a molecular weight of 388.06 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbenzamide is sourced from PubChem (CID 62085907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).