[1-(4-methoxybutyl)azepan-2-yl]methanol

C12H25NO2 — CID 116637260

IUPAC[1-(4-methoxybutyl)azepan-2-yl]methanol
SMILESCOCCCCN1CCCCCC1CO
InChIInChI=1S/C12H25NO2/c1-15-10-6-5-9-13-8-4-2-3-7-12(13)11-14/h12,14H,2-11H2,1H3
InChIKeyHRTOIWAWTZDVRB-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.65
Rot. Bonds6

About [1-(4-methoxybutyl)azepan-2-yl]methanol

[1-(4-methoxybutyl)azepan-2-yl]methanol (PubChem CID 116637260) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is [1-(4-methoxybutyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-methoxybutyl)azepan-2-yl]methanol
PubChem CID116637260
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name[1-(4-methoxybutyl)azepan-2-yl]methanol
SMILESCOCCCCN1CCCCCC1CO
InChIInChI=1S/C12H25NO2/c1-15-10-6-5-9-13-8-4-2-3-7-12(13)11-14/h12,14H,2-11H2,1H3
InChIKeyHRTOIWAWTZDVRB-UHFFFAOYSA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxybutyl)piperidin-2-yl]methanamine
CID 115741337
[1-(2-methoxyethyl)pyrrolidin-2-yl]methanol;sulfane
CID 159917406
2-(bromomethyl)-1-(4-methoxybutyl)pyrrolidine
CID 104649764
[1-(5-sulfanylpentyl)azepan-2-yl]methanol
CID 116640612
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774
[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
CID 116637761
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
N-[[1-(4-methoxybutyl)piperidin-2-yl]methyl]propan-1-amine
CID 113436916
[1-(3-chloropropyl)piperidin-2-yl]methanol
CID 61407786
[1-(3-methylsulfanylpropyl)piperidin-2-yl]methanol
CID 115665425
[1-(2-cycloheptyloxyethyl)piperidin-2-yl]methanol
CID 111448204

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxybutyl)azepan-2-yl]methanol?
The IUPAC name of [1-(4-methoxybutyl)azepan-2-yl]methanol (CID 116637260) is [1-(4-methoxybutyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(4-methoxybutyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(4-methoxybutyl)azepan-2-yl]methanol is COCCCCN1CCCCCC1CO.
What is the InChIKey of [1-(4-methoxybutyl)azepan-2-yl]methanol?
The InChIKey is HRTOIWAWTZDVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-15-10-6-5-9-13-8-4-2-3-7-12(13)11-14/h12,14H,2-11H2,1H3.
What are the key properties of [1-(4-methoxybutyl)azepan-2-yl]methanol?
[1-(4-methoxybutyl)azepan-2-yl]methanol has a molecular weight of 215.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxybutyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).