(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol

C9H15NO — CID 90444788

IUPAC(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol
SMILESC=C/C(=C\C=C\O)CCNC
InChIInChI=1S/C9H15NO/c1-3-9(5-4-8-11)6-7-10-2/h3-5,8,10-11H,1,6-7H2,2H3/b8-4+,9-5+
InChIKeyWHVSPCHRWUMTGK-KBXRYBNXSA-N
MW153.22 g/mol
LogP1.78
Rot. Bonds5

About (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol

(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol (PubChem CID 90444788) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol
PubChem CID90444788
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol
SMILESC=C/C(=C\C=C\O)CCNC
InChIInChI=1S/C9H15NO/c1-3-9(5-4-8-11)6-7-10-2/h3-5,8,10-11H,1,6-7H2,2H3/b8-4+,9-5+
InChIKeyWHVSPCHRWUMTGK-KBXRYBNXSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-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 (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol?
The IUPAC name of (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol (CID 90444788) is (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol is C=C/C(=C\C=C\O)CCNC.
What is the InChIKey of (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol?
The InChIKey is WHVSPCHRWUMTGK-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-9(5-4-8-11)6-7-10-2/h3-5,8,10-11H,1,6-7H2,2H3/b8-4+,9-5+.
What are the key properties of (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol?
(1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol has a molecular weight of 153.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-[2-(methylamino)ethyl]hexa-1,3,5-trien-1-ol is sourced from PubChem (CID 90444788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).