3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide

C12H17N3O2 — CID 79756212

IUPAC3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1CCNC(=O)CC(N)=NO
InChIInChI=1S/C12H17N3O2/c1-9-4-2-3-5-10(9)6-7-14-12(16)8-11(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyYTDFVHGNPJFBAJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.79
Rot. Bonds5

About 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide

3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide (PubChem CID 79756212) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
PubChem CID79756212
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
SMILESCc1ccccc1CCNC(=O)CC(N)=NO
InChIInChI=1S/C12H17N3O2/c1-9-4-2-3-5-10(9)6-7-14-12(16)8-11(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyYTDFVHGNPJFBAJ-UHFFFAOYSA-N
XLogP0.79
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.79
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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Related Compounds

3-amino-3-hydroxyimino-2,2-dimethyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79756969
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
3-amino-3-hydroxyimino-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 55135540
2-(ethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 78912717
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
2-methyl-3-(methylamino)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79749486
3-amino-2-hydroxy-N-[2-(2-methylphenyl)ethyl]propanamide
CID 115180788
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 9007647
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
3,4,4-trimethyl-N-[2-(2-methylphenyl)ethyl]pentanamide
CID 86901199

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide (CID 79756212) is 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide is Cc1ccccc1CCNC(=O)CC(N)=NO.
What is the InChIKey of 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide?
The InChIKey is YTDFVHGNPJFBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-4-2-3-5-10(9)6-7-14-12(16)8-11(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide?
3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide has a molecular weight of 235.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 79756212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).