2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone

C15H21NO2 — CID 107405289

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
SMILESCC1(O)CCCN(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21NO2/c1-15(18)8-5-10-16(11-9-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,18H,5,8-12H2,1H3
InChIKeyXSRMMNIOJBIRCT-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds3

About 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone

2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone (PubChem CID 107405289) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
PubChem CID107405289
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
SMILESCC1(O)CCCN(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21NO2/c1-15(18)8-5-10-16(11-9-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,18H,5,8-12H2,1H3
InChIKeyXSRMMNIOJBIRCT-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone (CID 107405289) is 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone is CC1(O)CCCN(CC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone?
The InChIKey is XSRMMNIOJBIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(18)8-5-10-16(11-9-15)12-14(17)13-6-3-2-4-7-13/h2-4,6-7,18H,5,8-12H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone?
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone has a molecular weight of 247.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone is sourced from PubChem (CID 107405289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).