3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide

C11H15N3O2 — CID 2237241

IUPAC3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide
SMILESCc1ccc(NC(=O)CC(N)=NO)cc1C
InChIInChI=1S/C11H15N3O2/c1-7-3-4-9(5-8(7)2)13-11(15)6-10(12)14-16/h3-5,16H,6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyDVWPGUAFIFGDTN-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.38
Rot. Bonds3

About 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide

3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide (PubChem CID 2237241) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide
PubChem CID2237241
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide
SMILESCc1ccc(NC(=O)CC(N)=NO)cc1C
InChIInChI=1S/C11H15N3O2/c1-7-3-4-9(5-8(7)2)13-11(15)6-10(12)14-16/h3-5,16H,6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyDVWPGUAFIFGDTN-UHFFFAOYSA-N
XLogP1.38
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide (CID 2237241) is 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide is Cc1ccc(NC(=O)CC(N)=NO)cc1C.
What is the InChIKey of 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide?
The InChIKey is DVWPGUAFIFGDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-3-4-9(5-8(7)2)13-11(15)6-10(12)14-16/h3-5,16H,6H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide?
3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide has a molecular weight of 221.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dimethylphenyl)-3-hydroxyiminopropanamide is sourced from PubChem (CID 2237241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).