1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol

C12H23NO — CID 121011035

IUPAC1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol
SMILESCC(O)C1CCC2NCCCCC2C1
InChIInChI=1S/C12H23NO/c1-9(14)10-5-6-12-11(8-10)4-2-3-7-13-12/h9-14H,2-8H2,1H3
InChIKeyIFBFNOYPWCXBCY-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.93
Rot. Bonds1

About 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol

1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol (PubChem CID 121011035) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol.

Molecular Properties

Compound Name1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol
PubChem CID121011035
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol
SMILESCC(O)C1CCC2NCCCCC2C1
InChIInChI=1S/C12H23NO/c1-9(14)10-5-6-12-11(8-10)4-2-3-7-13-12/h9-14H,2-8H2,1H3
InChIKeyIFBFNOYPWCXBCY-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol?
The IUPAC name of 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol (CID 121011035) is 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol.
What is the SMILES notation for 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol?
The canonical SMILES for 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol is CC(O)C1CCC2NCCCCC2C1.
What is the InChIKey of 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol?
The InChIKey is IFBFNOYPWCXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(14)10-5-6-12-11(8-10)4-2-3-7-13-12/h9-14H,2-8H2,1H3.
What are the key properties of 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol?
1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol has a molecular weight of 197.32 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-7-yl)ethanol is sourced from PubChem (CID 121011035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).