2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one

C16H23NO2 — CID 116635361

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H23NO2/c1-13(16(19)14-8-4-2-5-9-14)17-11-7-3-6-10-15(17)12-18/h2,4-5,8-9,13,15,18H,3,6-7,10-12H2,1H3
InChIKeyKELWSHUJFMVLQS-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.49
Rot. Bonds4

About 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one

2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one (PubChem CID 116635361) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one
PubChem CID116635361
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H23NO2/c1-13(16(19)14-8-4-2-5-9-14)17-11-7-3-6-10-15(17)12-18/h2,4-5,8-9,13,15,18H,3,6-7,10-12H2,1H3
InChIKeyKELWSHUJFMVLQS-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62037342
1-phenyl-2-(2-propylpiperidin-1-yl)propan-1-one
CID 83055659
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
2-(2-ethylazepan-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 104690703
1-(4-fluorophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 62053303
2-(2-ethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 43227547
2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
CID 58992467
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
1-(4-bromophenyl)-2-(2-propylpiperidin-1-yl)propan-1-one
CID 83055660
1-(4-fluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469380
2-[2-(hydroxymethyl)piperidin-1-yl]propanehydrazide
CID 63583148

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one (CID 116635361) is 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)N1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one?
The InChIKey is KELWSHUJFMVLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(16(19)14-8-4-2-5-9-14)17-11-7-3-6-10-15(17)12-18/h2,4-5,8-9,13,15,18H,3,6-7,10-12H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one?
2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 116635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).