3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol

C15H25NO — CID 89351781

IUPAC3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol
SMILESC=CC1=CCC(C)C(CCNCCCO)C=C1
InChIInChI=1S/C15H25NO/c1-3-14-6-5-13(2)15(8-7-14)9-11-16-10-4-12-17/h3,6-8,13,15-17H,1,4-5,9-12H2,2H3
InChIKeyTUMCFYGMOUNCTM-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.67
Rot. Bonds7

About 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol

3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol (PubChem CID 89351781) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol
PubChem CID89351781
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol
SMILESC=CC1=CCC(C)C(CCNCCCO)C=C1
InChIInChI=1S/C15H25NO/c1-3-14-6-5-13(2)15(8-7-14)9-11-16-10-4-12-17/h3,6-8,13,15-17H,1,4-5,9-12H2,2H3
InChIKeyTUMCFYGMOUNCTM-UHFFFAOYSA-N
XLogP2.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(4R)-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanol
CID 68252582
2-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 89351779
2-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]ethanol
CID 89351789
3-[[(4Z)-2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol
CID 90444805
2-[(5-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 123221466
3-[[2-(4-Chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol
CID 123422828
2-[(2S,3S,5Z,7Z)-3-cyclohepta-1,6-dien-1-yl-4,6,7,9-tetramethyl-1-azacycloundeca-5,7-dien-2-yl]ethanol
CID 141824423
3-[[(1S)-4-methylcyclohex-3-en-1-yl]methylamino]propan-1-ol
CID 142067814
[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperidin-3-yl]methanol
CID 142172425
[(3R,4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperidin-3-yl]methanol
CID 142172427
(Z)-3-[2-(ethylamino)ethyl]-5-[(Z)-prop-1-enyl]oct-5-en-2-ol
CID 143375323
(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol
CID 143758982

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol?
The IUPAC name of 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol (CID 89351781) is 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol is C=CC1=CCC(C)C(CCNCCCO)C=C1.
What is the InChIKey of 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol?
The InChIKey is TUMCFYGMOUNCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-14-6-5-13(2)15(8-7-14)9-11-16-10-4-12-17/h3,6-8,13,15-17H,1,4-5,9-12H2,2H3.
What are the key properties of 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol?
3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol has a molecular weight of 235.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol is sourced from PubChem (CID 89351781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).