1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine

C9H17N3 — CID 143621630

IUPAC1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine
SMILES[H]/N=C/C(N)C(=C)N1CCCC1C
InChIInChI=1S/C9H17N3/c1-7-4-3-5-12(7)8(2)9(11)6-10/h6-7,9-10H,2-5,11H2,1H3/b10-6+
InChIKeyZALODXWWYVYGAC-UXBLZVDNSA-N
MW167.26 g/mol
LogP0.96
Rot. Bonds3

About 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine

1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine (PubChem CID 143621630) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine
PubChem CID143621630
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine
SMILES[H]/N=C/C(N)C(=C)N1CCCC1C
InChIInChI=1S/C9H17N3/c1-7-4-3-5-12(7)8(2)9(11)6-10/h6-7,9-10H,2-5,11H2,1H3/b10-6+
InChIKeyZALODXWWYVYGAC-UXBLZVDNSA-N
XLogP0.96
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.96
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 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine?
The IUPAC name of 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine (CID 143621630) is 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine.
What is the SMILES notation for 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine?
The canonical SMILES for 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine is [H]/N=C/C(N)C(=C)N1CCCC1C.
What is the InChIKey of 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine?
The InChIKey is ZALODXWWYVYGAC-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17N3/c1-7-4-3-5-12(7)8(2)9(11)6-10/h6-7,9-10H,2-5,11H2,1H3/b10-6+.
What are the key properties of 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine?
1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine has a molecular weight of 167.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-3-(2-methylpyrrolidin-1-yl)but-3-en-2-amine is sourced from PubChem (CID 143621630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).