5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one

C15H30N2O — CID 65284086

IUPAC5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one
SMILESCC(C)CNCCCN1CCC(C)(C)CCC1=O
InChIInChI=1S/C15H30N2O/c1-13(2)12-16-9-5-10-17-11-8-15(3,4)7-6-14(17)18/h13,16H,5-12H2,1-4H3
InChIKeyUXGQIXFDXDBFNS-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.66
Rot. Bonds6

About 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one

5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one (PubChem CID 65284086) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one
PubChem CID65284086
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one
SMILESCC(C)CNCCCN1CCC(C)(C)CCC1=O
InChIInChI=1S/C15H30N2O/c1-13(2)12-16-9-5-10-17-11-8-15(3,4)7-6-14(17)18/h13,16H,5-12H2,1-4H3
InChIKeyUXGQIXFDXDBFNS-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one?
The IUPAC name of 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one (CID 65284086) is 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one?
The canonical SMILES for 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one is CC(C)CNCCCN1CCC(C)(C)CCC1=O.
What is the InChIKey of 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one?
The InChIKey is UXGQIXFDXDBFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(2)12-16-9-5-10-17-11-8-15(3,4)7-6-14(17)18/h13,16H,5-12H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one?
5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one has a molecular weight of 254.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one is sourced from PubChem (CID 65284086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).