ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine

C11H21NO — CID 145384624

IUPACethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine
SMILESC=C/C=C(OC)\C(=C/C)NC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-5-7-9(11-4)8(6-2)10-3;1-2/h5-7,10H,1H2,2-4H3;1-2H3/b8-6+,9-7+;
InChIKeyGKUDKXZIJJSSDR-SLGVWIAZSA-N
MW183.29 g/mol
LogP2.85
Rot. Bonds4

About ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine

ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine (PubChem CID 145384624) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Nameethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine
PubChem CID145384624
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine
SMILESC=C/C=C(OC)\C(=C/C)NC.CC
InChIInChI=1S/C9H15NO.C2H6/c1-5-7-9(11-4)8(6-2)10-3;1-2/h5-7,10H,1H2,2-4H3;1-2H3/b8-6+,9-7+;
InChIKeyGKUDKXZIJJSSDR-SLGVWIAZSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

(3Z)-4-fluoro-N-methyl-3-propoxypenta-1,3-dien-2-amine
CID 142486635
2-(oxepin-2-yl)-1H-azepine
CID 87987488
6-methoxy-N-methylcyclohepta-1,2,4,6-tetraen-1-amine
CID 89983569
(2E,4E)-N-ethyl-4-methoxyhepta-2,4,6-trien-2-amine
CID 129144493
(3Z)-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 132001281
(2Z)-1,3-dimethoxy-N-methylpenta-2,4-dien-2-amine
CID 134416518
[(3E,5E)-5-(methylamino)hepta-1,3,5-trien-4-yl] formate
CID 134447327
(3E,5Z)-3-methoxy-N,5-dimethylhepta-1,3,5-trien-2-amine
CID 137427656
(2E,4E)-4-methoxy-N,N-dimethylhexa-2,4-dien-3-amine
CID 141907622
(3E,5E)-5-methoxy-N-methylhepta-1,3,5-trien-3-amine
CID 141911539
ethane;4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,3-oxazole
CID 142078831
7-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
CID 142187500

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine (CID 145384624) is ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine is C=C/C=C(OC)\C(=C/C)NC.CC.
What is the InChIKey of ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine?
The InChIKey is GKUDKXZIJJSSDR-SLGVWIAZSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-5-7-9(11-4)8(6-2)10-3;1-2/h5-7,10H,1H2,2-4H3;1-2H3/b8-6+,9-7+;.
What are the key properties of ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine?
ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine has a molecular weight of 183.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-4-methoxy-N-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 145384624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).