1-(azepan-2-yl)ethane-1,2-diol

C8H17NO2 — CID 115006977

IUPAC1-(azepan-2-yl)ethane-1,2-diol
SMILESOCC(O)C1CCCCCN1
InChIInChI=1S/C8H17NO2/c10-6-8(11)7-4-2-1-3-5-9-7/h7-11H,1-6H2
InChIKeyBEPWQGCWGZQGBS-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.13
Rot. Bonds2

About 1-(azepan-2-yl)ethane-1,2-diol

1-(azepan-2-yl)ethane-1,2-diol (PubChem CID 115006977) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-(azepan-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(azepan-2-yl)ethane-1,2-diol
PubChem CID115006977
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name1-(azepan-2-yl)ethane-1,2-diol
SMILESOCC(O)C1CCCCCN1
InChIInChI=1S/C8H17NO2/c10-6-8(11)7-4-2-1-3-5-9-7/h7-11H,1-6H2
InChIKeyBEPWQGCWGZQGBS-UHFFFAOYSA-N
XLogP-0.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R)-2-(dimethylamino)-1-[(2S)-pyrrolidin-2-yl]ethanol
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(1R)-1-cyclohexylethane-1,2-diol
CID 11789331
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)ethane-1,2-diol?
The IUPAC name of 1-(azepan-2-yl)ethane-1,2-diol (CID 115006977) is 1-(azepan-2-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(azepan-2-yl)ethane-1,2-diol?
The canonical SMILES for 1-(azepan-2-yl)ethane-1,2-diol is OCC(O)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)ethane-1,2-diol?
The InChIKey is BEPWQGCWGZQGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c10-6-8(11)7-4-2-1-3-5-9-7/h7-11H,1-6H2.
What are the key properties of 1-(azepan-2-yl)ethane-1,2-diol?
1-(azepan-2-yl)ethane-1,2-diol has a molecular weight of 159.23 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)ethane-1,2-diol is sourced from PubChem (CID 115006977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).