2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol

C10H19NO — CID 91586720

IUPAC2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol
SMILESCN1CC=CCC(C)(CCO)C1
InChIInChI=1S/C10H19NO/c1-10(6-8-12)5-3-4-7-11(2)9-10/h3-4,12H,5-9H2,1-2H3
InChIKeyQGBQRTCDHBHWIM-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.27
Rot. Bonds2

About 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol

2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol (PubChem CID 91586720) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol
PubChem CID91586720
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol
SMILESCN1CC=CCC(C)(CCO)C1
InChIInChI=1S/C10H19NO/c1-10(6-8-12)5-3-4-7-11(2)9-10/h3-4,12H,5-9H2,1-2H3
InChIKeyQGBQRTCDHBHWIM-UHFFFAOYSA-N
XLogP1.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The IUPAC name of 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol (CID 91586720) is 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol.
What is the SMILES notation for 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The canonical SMILES for 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol is CN1CC=CCC(C)(CCO)C1.
What is the InChIKey of 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
The InChIKey is QGBQRTCDHBHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-10(6-8-12)5-3-4-7-11(2)9-10/h3-4,12H,5-9H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol?
2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol has a molecular weight of 169.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4,7-dihydro-2H-azepin-3-yl)ethanol is sourced from PubChem (CID 91586720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).