3-amino-N-butyl-3-hydroxyiminopropanamide

C7H15N3O2 — CID 2453601

IUPAC3-amino-N-butyl-3-hydroxyiminopropanamide
SMILESCCCCNC(=O)CC(N)=NO
InChIInChI=1S/C7H15N3O2/c1-2-3-4-9-7(11)5-6(8)10-12/h12H,2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeyKYELVRYIHJBZBW-UHFFFAOYSA-N
MW173.22 g/mol
LogP0.04
Rot. Bonds5

About 3-amino-N-butyl-3-hydroxyiminopropanamide

3-amino-N-butyl-3-hydroxyiminopropanamide (PubChem CID 2453601) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-amino-N-butyl-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-N-butyl-3-hydroxyiminopropanamide
PubChem CID2453601
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name3-amino-N-butyl-3-hydroxyiminopropanamide
SMILESCCCCNC(=O)CC(N)=NO
InChIInChI=1S/C7H15N3O2/c1-2-3-4-9-7(11)5-6(8)10-12/h12H,2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeyKYELVRYIHJBZBW-UHFFFAOYSA-N
XLogP0.04
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-N-butyl-3-hydroxyiminopropanamide (CID 2453601) is 3-amino-N-butyl-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-N-butyl-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-N-butyl-3-hydroxyiminopropanamide is CCCCNC(=O)CC(N)=NO.
What is the InChIKey of 3-amino-N-butyl-3-hydroxyiminopropanamide?
The InChIKey is KYELVRYIHJBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-2-3-4-9-7(11)5-6(8)10-12/h12H,2-5H2,1H3,(H2,8,10)(H,9,11).
What are the key properties of 3-amino-N-butyl-3-hydroxyiminopropanamide?
3-amino-N-butyl-3-hydroxyiminopropanamide has a molecular weight of 173.22 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-3-hydroxyiminopropanamide is sourced from PubChem (CID 2453601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).