1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone

C13H22N2O — CID 14761800

IUPAC1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCCC1C#CCN(C)C
InChIInChI=1S/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3
InChIKeyCIIJPJHDTOIAHZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.34
Rot. Bonds1

About 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone

1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone (PubChem CID 14761800) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone
PubChem CID14761800
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCCC1C#CCN(C)C
InChIInChI=1S/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3
InChIKeyCIIJPJHDTOIAHZ-UHFFFAOYSA-N
XLogP1.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone (CID 14761800) is 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone is CC(=O)N1CCCCCC1C#CCN(C)C.
What is the InChIKey of 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone?
The InChIKey is CIIJPJHDTOIAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3.
What are the key properties of 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone?
1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone is sourced from PubChem (CID 14761800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).