2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol

C16H23NO — CID 91138051

IUPAC2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol
SMILESC=CC(=C=CC(=C)C)N1CCC=C(CCO)CC1
InChIInChI=1S/C16H23NO/c1-4-16(8-7-14(2)3)17-11-5-6-15(9-12-17)10-13-18/h4,6-7,18H,1-2,5,9-13H2,3H3
InChIKeyLTEUMPFDNFFFEH-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.19
Rot. Bonds5

About 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol

2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol (PubChem CID 91138051) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol
PubChem CID91138051
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol
SMILESC=CC(=C=CC(=C)C)N1CCC=C(CCO)CC1
InChIInChI=1S/C16H23NO/c1-4-16(8-7-14(2)3)17-11-5-6-15(9-12-17)10-13-18/h4,6-7,18H,1-2,5,9-13H2,3H3
InChIKeyLTEUMPFDNFFFEH-UHFFFAOYSA-N
XLogP3.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.19
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'}

Analyze 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol with MolForge

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Related Compounds

5-[[(2E,4Z,6E)-8-(dimethylamino)-6,7-dimethylocta-2,4,6-trien-3-yl]-propylamino]pentan-1-ol
CID 143307643
5-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentan-1-ol
CID 145797530
2-(1-Propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol
CID 149053417
2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-2H-pyridin-4-yl]ethanol
CID 170727806
2-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 117205617
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 117205619
5-[Bis(cyclopenta-1,2,4-trien-1-ylmethyl)amino]pentan-1-ol
CID 177390448

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol?
The IUPAC name of 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol (CID 91138051) is 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol.
What is the SMILES notation for 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol?
The canonical SMILES for 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol is C=CC(=C=CC(=C)C)N1CCC=C(CCO)CC1.
What is the InChIKey of 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol?
The InChIKey is LTEUMPFDNFFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-16(8-7-14(2)3)17-11-5-6-15(9-12-17)10-13-18/h4,6-7,18H,1-2,5,9-13H2,3H3.
What are the key properties of 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol?
2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol has a molecular weight of 245.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol is sourced from PubChem (CID 91138051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).