(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine

C9H18N2O — CID 103533941

IUPAC(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine
SMILESCOC1CCN(C/C=C/CN)C1
InChIInChI=1S/C9H18N2O/c1-12-9-4-7-11(8-9)6-3-2-5-10/h2-3,9H,4-8,10H2,1H3/b3-2+
InChIKeyVEQIQYMBBXNKND-NSCUHMNNSA-N
MW170.26 g/mol
LogP0.22
Rot. Bonds4

About (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine

(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine (PubChem CID 103533941) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine
PubChem CID103533941
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine
SMILESCOC1CCN(C/C=C/CN)C1
InChIInChI=1S/C9H18N2O/c1-12-9-4-7-11(8-9)6-3-2-5-10/h2-3,9H,4-8,10H2,1H3/b3-2+
InChIKeyVEQIQYMBBXNKND-NSCUHMNNSA-N
XLogP0.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine?
The IUPAC name of (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine (CID 103533941) is (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine?
The canonical SMILES for (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine is COC1CCN(C/C=C/CN)C1.
What is the InChIKey of (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine?
The InChIKey is VEQIQYMBBXNKND-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H18N2O/c1-12-9-4-7-11(8-9)6-3-2-5-10/h2-3,9H,4-8,10H2,1H3/b3-2+.
What are the key properties of (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine?
(E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine has a molecular weight of 170.26 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methoxypyrrolidin-1-yl)but-2-en-1-amine is sourced from PubChem (CID 103533941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).