2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide

C13H19N3O2 — CID 114104632

IUPAC2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17)
InChIKeyBAHAGBDYXLNDFQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.01
Rot. Bonds3

About 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide

2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide (PubChem CID 114104632) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
PubChem CID114104632
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17)
InChIKeyBAHAGBDYXLNDFQ-UHFFFAOYSA-N
XLogP1.01
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The IUPAC name of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide (CID 114104632) is 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The canonical SMILES for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide is CC1OCCC1CNC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The InChIKey is BAHAGBDYXLNDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17).
What are the key properties of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide has a molecular weight of 249.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 114104632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).