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

C17H26N2O — CID 65282012

IUPAC3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
SMILESCC1(C)CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)10-5-12-19(13-11-17)16(20)9-8-14-6-3-4-7-15(14)18/h3-4,6-7H,5,8-13,18H2,1-2H3
InChIKeyJJJOHWQUUVRZDJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.24
Rot. Bonds3

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

3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one (PubChem CID 65282012) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
PubChem CID65282012
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
SMILESCC1(C)CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)10-5-12-19(13-11-17)16(20)9-8-14-6-3-4-7-15(14)18/h3-4,6-7H,5,8-13,18H2,1-2H3
InChIKeyJJJOHWQUUVRZDJ-UHFFFAOYSA-N
XLogP3.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
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-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
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-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one (CID 65282012) is 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one is CC1(C)CCCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one?
The InChIKey is JJJOHWQUUVRZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2)10-5-12-19(13-11-17)16(20)9-8-14-6-3-4-7-15(14)18/h3-4,6-7H,5,8-13,18H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one is sourced from PubChem (CID 65282012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).