1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one

C17H26N2O — CID 82256533

IUPAC1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N1C(C)CCCC1C
InChIInChI=1S/C17H26N2O/c1-4-16(19-12(2)6-5-7-13(19)3)17(20)14-8-10-15(18)11-9-14/h8-13,16H,4-7,18H2,1-3H3
InChIKeyKLPDXXMVQBWALT-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.49
Rot. Bonds4

About 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one

1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one (PubChem CID 82256533) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one
PubChem CID82256533
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N1C(C)CCCC1C
InChIInChI=1S/C17H26N2O/c1-4-16(19-12(2)6-5-7-13(19)3)17(20)14-8-10-15(18)11-9-14/h8-13,16H,4-7,18H2,1-3H3
InChIKeyKLPDXXMVQBWALT-UHFFFAOYSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one (CID 82256533) is 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one is CCC(C(=O)c1ccc(N)cc1)N1C(C)CCCC1C.
What is the InChIKey of 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one?
The InChIKey is KLPDXXMVQBWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-16(19-12(2)6-5-7-13(19)3)17(20)14-8-10-15(18)11-9-14/h8-13,16H,4-7,18H2,1-3H3.
What are the key properties of 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one?
1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 82256533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).