1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one

C15H29NO2 — CID 79560929

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C15H29NO2/c1-12(2)8-9-15(18)16-10-6-4-5-7-14(16)11-13(3)17/h12-14,17H,4-11H2,1-3H3
InChIKeyXJRZVWOQWJMBPC-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one

1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one (PubChem CID 79560929) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
PubChem CID79560929
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C15H29NO2/c1-12(2)8-9-15(18)16-10-6-4-5-7-14(16)11-13(3)17/h12-14,17H,4-11H2,1-3H3
InChIKeyXJRZVWOQWJMBPC-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 112603248
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
2-[(2S)-1-(4-methylpentanoyl)piperidin-2-yl]acetamide
CID 95296140
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
CID 114018464
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79546453
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
4-amino-1-[2-(3-methylbutyl)piperidin-1-yl]pentan-1-one
CID 120564107
N-ethyl-2-(2-hydroxypropyl)-N-methylazepane-1-carboxamide
CID 79559941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one (CID 79560929) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCCCCC1CC(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one?
The InChIKey is XJRZVWOQWJMBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-12(2)8-9-15(18)16-10-6-4-5-7-14(16)11-13(3)17/h12-14,17H,4-11H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one?
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one has a molecular weight of 255.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 79560929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).