2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol

C15H25NO — CID 91098845

IUPAC2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol
SMILESCC=CC(=CC)C1(CCO)CC=CCN(C)C1
InChIInChI=1S/C15H25NO/c1-4-8-14(5-2)15(10-12-17)9-6-7-11-16(3)13-15/h4-8,17H,9-13H2,1-3H3
InChIKeyUDYHWZBVWQEKOY-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.77
Rot. Bonds4

About 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol

2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol (PubChem CID 91098845) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol.

Molecular Properties

Compound Name2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol
PubChem CID91098845
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol
SMILESCC=CC(=CC)C1(CCO)CC=CCN(C)C1
InChIInChI=1S/C15H25NO/c1-4-8-14(5-2)15(10-12-17)9-6-7-11-16(3)13-15/h4-8,17H,9-13H2,1-3H3
InChIKeyUDYHWZBVWQEKOY-UHFFFAOYSA-N
XLogP2.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol
CID 91586720
ethane;[4-methyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]piperidin-4-yl]methanol
CID 143533081
[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-methylpiperidin-4-yl]methanol
CID 145440061
4,5-Dimethyl-3-[1-[methyl(propan-2-yl)amino]prop-2-enyl]hex-4-en-1-ol
CID 169963409
[2-[(Dibutylamino)methyl]cyclopenta-2,4-dien-1-yl]methanol
CID 129789305
[4-methyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]piperidin-4-yl]methanol
CID 143533082

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The IUPAC name of 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol (CID 91098845) is 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol.
What is the SMILES notation for 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The canonical SMILES for 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol is CC=CC(=CC)C1(CCO)CC=CCN(C)C1.
What is the InChIKey of 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The InChIKey is UDYHWZBVWQEKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-8-14(5-2)15(10-12-17)9-6-7-11-16(3)13-15/h4-8,17H,9-13H2,1-3H3.
What are the key properties of 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol has a molecular weight of 235.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexa-2,4-dien-3-yl-1-methyl-4,7-dihydro-2H-azepin-3-yl)ethanol is sourced from PubChem (CID 91098845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).