1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol

C11H23NO2 — CID 107407212

IUPAC1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol
SMILESCC(O)C(C)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H23NO2/c1-9(10(2)13)12-7-4-5-11(3,14)6-8-12/h9-10,13-14H,4-8H2,1-3H3
InChIKeyXZYGGIQIMHOMPI-UHFFFAOYSA-N
MW201.31 g/mol
LogP0.99
Rot. Bonds2

About 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol

1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol (PubChem CID 107407212) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol
PubChem CID107407212
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol
SMILESCC(O)C(C)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H23NO2/c1-9(10(2)13)12-7-4-5-11(3,14)6-8-12/h9-10,13-14H,4-8H2,1-3H3
InChIKeyXZYGGIQIMHOMPI-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol (CID 107407212) is 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol is CC(O)C(C)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol?
The InChIKey is XZYGGIQIMHOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-9(10(2)13)12-7-4-5-11(3,14)6-8-12/h9-10,13-14H,4-8H2,1-3H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol?
1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol has a molecular weight of 201.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).