3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide

C9H17N3O — CID 170233089

IUPAC3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide
SMILESC/C=C(CN)\N=C(/C)CC(=O)NC
InChIInChI=1S/C9H17N3O/c1-4-8(6-10)12-7(2)5-9(13)11-3/h4H,5-6,10H2,1-3H3,(H,11,13)/b8-4-,12-7+
InChIKeyBXNOAPZVWSWOKR-OPVKSPCESA-N
MW183.25 g/mol
LogP0.45
Rot. Bonds4

About 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide

3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide (PubChem CID 170233089) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide.

Molecular Properties

Compound Name3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide
PubChem CID170233089
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide
SMILESC/C=C(CN)\N=C(/C)CC(=O)NC
InChIInChI=1S/C9H17N3O/c1-4-8(6-10)12-7(2)5-9(13)11-3/h4H,5-6,10H2,1-3H3,(H,11,13)/b8-4-,12-7+
InChIKeyBXNOAPZVWSWOKR-OPVKSPCESA-N
XLogP0.45
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide?
The IUPAC name of 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide (CID 170233089) is 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide.
What is the SMILES notation for 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide?
The canonical SMILES for 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide is C/C=C(CN)\N=C(/C)CC(=O)NC.
What is the InChIKey of 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide?
The InChIKey is BXNOAPZVWSWOKR-OPVKSPCESA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-8(6-10)12-7(2)5-9(13)11-3/h4H,5-6,10H2,1-3H3,(H,11,13)/b8-4-,12-7+.
What are the key properties of 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide?
3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide has a molecular weight of 183.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-aminobut-2-en-2-yl]imino-N-methylbutanamide is sourced from PubChem (CID 170233089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).