3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

C16H24N2O2 — CID 107404224

IUPAC3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-16(20)9-4-11-18(12-10-16)15(19)8-7-13-5-2-3-6-14(13)17/h2-3,5-6,20H,4,7-12,17H2,1H3
InChIKeyYIMJXTVCKBZGSG-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.96
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one

3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (PubChem CID 107404224) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
PubChem CID107404224
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-16(20)9-4-11-18(12-10-16)15(19)8-7-13-5-2-3-6-14(13)17/h2-3,5-6,20H,4,7-12,17H2,1H3
InChIKeyYIMJXTVCKBZGSG-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120611230
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (CID 107404224) is 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is CC1(O)CCCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The InChIKey is YIMJXTVCKBZGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(20)9-4-11-18(12-10-16)15(19)8-7-13-5-2-3-6-14(13)17/h2-3,5-6,20H,4,7-12,17H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 107404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).