(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine

C13H21NO2 — CID 89426190

IUPAC(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C/C)N(CCOC)CC1CO1
InChIInChI=1S/C13H21NO2/c1-4-6-12(7-5-2)14(8-9-15-3)10-13-11-16-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+
InChIKeyYWUQEWAZCHHAGT-NFWBANDSSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds8

About (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine

(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine (PubChem CID 89426190) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine
PubChem CID89426190
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C/C)N(CCOC)CC1CO1
InChIInChI=1S/C13H21NO2/c1-4-6-12(7-5-2)14(8-9-15-3)10-13-11-16-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+
InChIKeyYWUQEWAZCHHAGT-NFWBANDSSA-N
XLogP1.98
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-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 (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine (CID 89426190) is (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine is C=C/C=C(\C=C/C)N(CCOC)CC1CO1.
What is the InChIKey of (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine?
The InChIKey is YWUQEWAZCHHAGT-NFWBANDSSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-12(7-5-2)14(8-9-15-3)10-13-11-16-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+.
What are the key properties of (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine?
(3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine has a molecular weight of 223.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 89426190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).