(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol

C13H26N2O — CID 143375822

IUPAC(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol
SMILESC=C(/C=C(\C)O)CNC(C)CCN(C)CC
InChIInChI=1S/C13H26N2O/c1-6-15(5)8-7-12(3)14-10-11(2)9-13(4)16/h9,12,14,16H,2,6-8,10H2,1,3-5H3/b13-9+
InChIKeyVPOGQSJGEZMNKU-UKTHLTGXSA-N
MW226.36 g/mol
LogP2.32
Rot. Bonds8

About (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol

(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol (PubChem CID 143375822) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol
PubChem CID143375822
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol
SMILESC=C(/C=C(\C)O)CNC(C)CCN(C)CC
InChIInChI=1S/C13H26N2O/c1-6-15(5)8-7-12(3)14-10-11(2)9-13(4)16/h9,12,14,16H,2,6-8,10H2,1,3-5H3/b13-9+
InChIKeyVPOGQSJGEZMNKU-UKTHLTGXSA-N
XLogP2.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol 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 (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol?
The IUPAC name of (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol (CID 143375822) is (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol.
What is the SMILES notation for (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol?
The canonical SMILES for (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol is C=C(/C=C(\C)O)CNC(C)CCN(C)CC.
What is the InChIKey of (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol?
The InChIKey is VPOGQSJGEZMNKU-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H26N2O/c1-6-15(5)8-7-12(3)14-10-11(2)9-13(4)16/h9,12,14,16H,2,6-8,10H2,1,3-5H3/b13-9+.
What are the key properties of (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol?
(2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol has a molecular weight of 226.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[[4-[ethyl(methyl)amino]butan-2-ylamino]methyl]penta-2,4-dien-2-ol is sourced from PubChem (CID 143375822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).