1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one

C14H19NO2 — CID 71504914

IUPAC1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
SMILESCc1cccc(CN2CCCCCC2=O)c1O
InChIInChI=1S/C14H19NO2/c1-11-6-5-7-12(14(11)17)10-15-9-4-2-3-8-13(15)16/h5-7,17H,2-4,8-10H2,1H3
InChIKeySEBIMOSODKLQNA-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.60
Rot. Bonds2

About 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one

1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one (PubChem CID 71504914) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
PubChem CID71504914
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
SMILESCc1cccc(CN2CCCCCC2=O)c1O
InChIInChI=1S/C14H19NO2/c1-11-6-5-7-12(14(11)17)10-15-9-4-2-3-8-13(15)16/h5-7,17H,2-4,8-10H2,1H3
InChIKeySEBIMOSODKLQNA-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
CID 134821259
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6-methylphenol
CID 112616048
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
1,5-bis[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,5-diazocane-2,6-dione
CID 14960384
1-[(2-bromo-3-pyridinyl)methyl]piperidin-2-one
CID 58268580
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
N-(2-amino-6-methylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43376211
1-[[2-(propylamino)-3-pyridinyl]methyl]azepan-2-one
CID 55075717
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727542
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675
2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
CID 115903837

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one?
The IUPAC name of 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one (CID 71504914) is 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one?
The canonical SMILES for 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one is Cc1cccc(CN2CCCCCC2=O)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one?
The InChIKey is SEBIMOSODKLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-6-5-7-12(14(11)17)10-15-9-4-2-3-8-13(15)16/h5-7,17H,2-4,8-10H2,1H3.
What are the key properties of 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one?
1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one has a molecular weight of 233.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one is sourced from PubChem (CID 71504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).