1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one

C14H28N2O — CID 65286653

IUPAC1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one
SMILESCC(C)(CN)CCN1CCC(C)(C)CCC1=O
InChIInChI=1S/C14H28N2O/c1-13(2)6-5-12(17)16(9-7-13)10-8-14(3,4)11-15/h5-11,15H2,1-4H3
InChIKeyWGRGDNKMIHSKNA-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.40
Rot. Bonds4

About 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one

1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one (PubChem CID 65286653) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one
PubChem CID65286653
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one
SMILESCC(C)(CN)CCN1CCC(C)(C)CCC1=O
InChIInChI=1S/C14H28N2O/c1-13(2)6-5-12(17)16(9-7-13)10-8-14(3,4)11-15/h5-11,15H2,1-4H3
InChIKeyWGRGDNKMIHSKNA-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one?
The IUPAC name of 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one (CID 65286653) is 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one is CC(C)(CN)CCN1CCC(C)(C)CCC1=O.
What is the InChIKey of 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one?
The InChIKey is WGRGDNKMIHSKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-13(2)6-5-12(17)16(9-7-13)10-8-14(3,4)11-15/h5-11,15H2,1-4H3.
What are the key properties of 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one?
1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one has a molecular weight of 240.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65286653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).