1-(1H-azepin-4-yl)ethanol

C8H11NO — CID 89156860

IUPAC1-(1H-azepin-4-yl)ethanol
SMILESCC(O)C1=CC=CNC=C1
InChIInChI=1S/C8H11NO/c1-7(10)8-3-2-5-9-6-4-8/h2-7,9-10H,1H3
InChIKeyMYMSKFLLKBDTTG-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.92
Rot. Bonds1

About 1-(1H-azepin-4-yl)ethanol

1-(1H-azepin-4-yl)ethanol (PubChem CID 89156860) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(1H-azepin-4-yl)ethanol.

Molecular Properties

Compound Name1-(1H-azepin-4-yl)ethanol
PubChem CID89156860
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(1H-azepin-4-yl)ethanol
SMILESCC(O)C1=CC=CNC=C1
InChIInChI=1S/C8H11NO/c1-7(10)8-3-2-5-9-6-4-8/h2-7,9-10H,1H3
InChIKeyMYMSKFLLKBDTTG-UHFFFAOYSA-N
XLogP0.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-azepin-4-yl)ethanol?
The IUPAC name of 1-(1H-azepin-4-yl)ethanol (CID 89156860) is 1-(1H-azepin-4-yl)ethanol.
What is the SMILES notation for 1-(1H-azepin-4-yl)ethanol?
The canonical SMILES for 1-(1H-azepin-4-yl)ethanol is CC(O)C1=CC=CNC=C1.
What is the InChIKey of 1-(1H-azepin-4-yl)ethanol?
The InChIKey is MYMSKFLLKBDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(10)8-3-2-5-9-6-4-8/h2-7,9-10H,1H3.
What are the key properties of 1-(1H-azepin-4-yl)ethanol?
1-(1H-azepin-4-yl)ethanol has a molecular weight of 137.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-azepin-4-yl)ethanol is sourced from PubChem (CID 89156860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).