3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one

C17H26N2O — CID 114591852

IUPAC3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)C(C)N(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C17H26N2O/c1-12-9-13(2)14(3)19(11-12)17(20)8-7-15-5-4-6-16(18)10-15/h4-6,10,12-14H,7-9,11,18H2,1-3H3
InChIKeyOQFLXKUYLIVVFI-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.09
Rot. Bonds3

About 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one

3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one (PubChem CID 114591852) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
PubChem CID114591852
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)C(C)N(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C17H26N2O/c1-12-9-13(2)14(3)19(11-12)17(20)8-7-15-5-4-6-16(18)10-15/h4-6,10,12-14H,7-9,11,18H2,1-3H3
InChIKeyOQFLXKUYLIVVFI-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one (CID 114591852) is 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one is CC1CC(C)C(C)N(C(=O)CCc2cccc(N)c2)C1.
What is the InChIKey of 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one?
The InChIKey is OQFLXKUYLIVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12-9-13(2)14(3)19(11-12)17(20)8-7-15-5-4-6-16(18)10-15/h4-6,10,12-14H,7-9,11,18H2,1-3H3.
What are the key properties of 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one?
3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 114591852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).