3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one

C17H25NO2 — CID 107408651

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCCC(C)(O)CC2)c1
InChIInChI=1S/C17H25NO2/c1-14-5-3-6-15(13-14)16(19)7-11-18-10-4-8-17(2,20)9-12-18/h3,5-6,13,20H,4,7-12H2,1-2H3
InChIKeyKIXSIMFVEUGENZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.80
Rot. Bonds4

About 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one

3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one (PubChem CID 107408651) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
PubChem CID107408651
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCCC(C)(O)CC2)c1
InChIInChI=1S/C17H25NO2/c1-14-5-3-6-15(13-14)16(19)7-11-18-10-4-8-17(2,20)9-12-18/h3,5-6,13,20H,4,7-12H2,1-2H3
InChIKeyKIXSIMFVEUGENZ-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-4-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 81103969
3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 103358415
3-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 55156322
1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
CID 63151310
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
1-(3-bromophenyl)-3-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62931132
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(3-methylphenyl)propan-1-one
CID 106837729
4-(4-hydroxy-4-methylazepan-1-yl)butan-2-one
CID 107405316
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one (CID 107408651) is 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one is Cc1cccc(C(=O)CCN2CCCC(C)(O)CC2)c1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one?
The InChIKey is KIXSIMFVEUGENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-5-3-6-15(13-14)16(19)7-11-18-10-4-8-17(2,20)9-12-18/h3,5-6,13,20H,4,7-12H2,1-2H3.
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one?
3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 107408651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).