4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol

C11H23NO2 — CID 116636768

IUPAC4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
SMILESCC(O)CCN1CCCCCC1CO
InChIInChI=1S/C11H23NO2/c1-10(14)6-8-12-7-4-2-3-5-11(12)9-13/h10-11,13-14H,2-9H2,1H3
InChIKeyVTLDWXFOAMCKQE-UHFFFAOYSA-N
MW201.31 g/mol
LogP0.99
Rot. Bonds4

About 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol

4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol (PubChem CID 116636768) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
PubChem CID116636768
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
SMILESCC(O)CCN1CCCCCC1CO
InChIInChI=1S/C11H23NO2/c1-10(14)6-8-12-7-4-2-3-5-11(12)9-13/h10-11,13-14H,2-9H2,1H3
InChIKeyVTLDWXFOAMCKQE-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol
CID 116637118
[1-[2-(propan-2-ylamino)ethyl]azepan-2-yl]methanol
CID 116637148
[(2S)-1-(2-propan-2-yloxyethyl)piperidin-2-yl]methanol
CID 175634207
[1-[2-(3-methylbutoxy)ethyl]piperidin-2-yl]methanol
CID 61355562
(1-ethylazepan-2-yl)methanol
CID 2849413
(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide
CID 118374753
[1-(2-cyclohexylethyl)azepan-2-yl]methanol
CID 114192428
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
[(2R)-1-[2-(2-methylpropoxy)ethyl]piperidin-2-yl]methanol
CID 100627976
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-ol
CID 116638257
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol
CID 116638141

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol?
The IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol (CID 116636768) is 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol?
The canonical SMILES for 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol is CC(O)CCN1CCCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol?
The InChIKey is VTLDWXFOAMCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-10(14)6-8-12-7-4-2-3-5-11(12)9-13/h10-11,13-14H,2-9H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol?
4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol has a molecular weight of 201.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol is sourced from PubChem (CID 116636768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).