3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

C15H22N2O2 — CID 62969229

IUPAC3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCc2ccccc2N)CCCO1
InChIInChI=1S/C15H22N2O2/c1-12-11-17(9-4-10-19-12)15(18)8-7-13-5-2-3-6-14(13)16/h2-3,5-6,12H,4,7-11,16H2,1H3
InChIKeyOOYPWJIGJAUFQI-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.84
Rot. Bonds3

About 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 62969229) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID62969229
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCc2ccccc2N)CCCO1
InChIInChI=1S/C15H22N2O2/c1-12-11-17(9-4-10-19-12)15(18)8-7-13-5-2-3-6-14(13)16/h2-3,5-6,12H,4,7-11,16H2,1H3
InChIKeyOOYPWJIGJAUFQI-UHFFFAOYSA-N
XLogP1.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120612661
3-(2-aminophenyl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one
CID 120610994
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-[3-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120611457
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
3-(2-aminophenyl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 120607548
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 62969229) is 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is CC1CN(C(=O)CCc2ccccc2N)CCCO1.
What is the InChIKey of 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is OOYPWJIGJAUFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-11-17(9-4-10-19-12)15(18)8-7-13-5-2-3-6-14(13)16/h2-3,5-6,12H,4,7-11,16H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 62969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).