3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide

C13H15N3O2 — CID 112578801

IUPAC3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
SMILESCc1ccc(CNc2c(N)cccc2C(N)=O)o1
InChIInChI=1S/C13H15N3O2/c1-8-5-6-9(18-8)7-16-12-10(13(15)17)3-2-4-11(12)14/h2-6,16H,7,14H2,1H3,(H2,15,17)
InChIKeyYJPLSBWUSDNBNE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.88
Rot. Bonds4

About 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide

3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide (PubChem CID 112578801) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
PubChem CID112578801
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
SMILESCc1ccc(CNc2c(N)cccc2C(N)=O)o1
InChIInChI=1S/C13H15N3O2/c1-8-5-6-9(18-8)7-16-12-10(13(15)17)3-2-4-11(12)14/h2-6,16H,7,14H2,1H3,(H2,15,17)
InChIKeyYJPLSBWUSDNBNE-UHFFFAOYSA-N
XLogP1.88
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 113332915
3-amino-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 114180884
3-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 112578680
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
3-amino-2-[2-(furan-2-yl)ethylamino]benzamide
CID 112578443
3-amino-2-(oxan-4-ylmethylamino)benzamide
CID 112578986
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 112578762
3-amino-2-[[2-(diethylamino)-2-oxoethyl]amino]benzamide
CID 113406427
3-amino-2-[(2-methylcyclohexyl)methylamino]benzamide
CID 112578623
3-amino-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106383250
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide?
The IUPAC name of 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide (CID 112578801) is 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide.
What is the SMILES notation for 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide?
The canonical SMILES for 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide is Cc1ccc(CNc2c(N)cccc2C(N)=O)o1.
What is the InChIKey of 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide?
The InChIKey is YJPLSBWUSDNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-5-6-9(18-8)7-16-12-10(13(15)17)3-2-4-11(12)14/h2-6,16H,7,14H2,1H3,(H2,15,17).
What are the key properties of 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide?
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide has a molecular weight of 245.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide is sourced from PubChem (CID 112578801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).