3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine

C17H31NO2 — CID 123211623

IUPAC3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
SMILESC=CC(=CC(=CC)OC)C(C)NCC(CC)OCCC
InChIInChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3
InChIKeyUNNVRECXCGHOTA-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.83
Rot. Bonds11

About 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine

3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine (PubChem CID 123211623) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine.

Molecular Properties

Compound Name3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
PubChem CID123211623
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
SMILESC=CC(=CC(=CC)OC)C(C)NCC(CC)OCCC
InChIInChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3
InChIKeyUNNVRECXCGHOTA-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-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

(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine
CID 163422090
2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
(2E,4Z)-N-[2-[(2E,4Z)-1-methoxyhepta-2,4,6-trien-2-yl]oxyethyl]octa-2,4-dien-1-amine
CID 88313578
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 88931434
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
(2S,5S)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methylmorpholine
CID 129015398
(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine
CID 135130030
N-[2-[(2E,4E,6E)-5-ethenyl-8,8-dimethylnona-2,4,6-trien-3-yl]oxyethyl]-2-methylpropan-2-amine
CID 135174820
ethane;(4E)-4-ethenyl-3-ethoxy-N-ethylhepta-4,6-dien-2-amine
CID 142183657
N-[2-(6-ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 142256513
ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene
CID 142834135

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The IUPAC name of 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine (CID 123211623) is 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine.
What is the SMILES notation for 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The canonical SMILES for 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine is C=CC(=CC(=CC)OC)C(C)NCC(CC)OCCC.
What is the InChIKey of 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
The InChIKey is UNNVRECXCGHOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-7-11-20-17(10-4)13-18-14(5)15(8-2)12-16(9-3)19-6/h8-9,12,14,17-18H,2,7,10-11,13H2,1,3-6H3.
What are the key properties of 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine?
3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine has a molecular weight of 281.44 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine is sourced from PubChem (CID 123211623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).