1-(1-prop-2-ynylazepan-2-yl)propan-2-one

C12H19NO — CID 79560607

IUPAC1-(1-prop-2-ynylazepan-2-yl)propan-2-one
SMILESC#CCN1CCCCCC1CC(C)=O
InChIInChI=1S/C12H19NO/c1-3-8-13-9-6-4-5-7-12(13)10-11(2)14/h1,12H,4-10H2,2H3
InChIKeyDEAUBSBGCKCSMB-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.84
Rot. Bonds3

About 1-(1-prop-2-ynylazepan-2-yl)propan-2-one

1-(1-prop-2-ynylazepan-2-yl)propan-2-one (PubChem CID 79560607) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(1-prop-2-ynylazepan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-prop-2-ynylazepan-2-yl)propan-2-one
PubChem CID79560607
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(1-prop-2-ynylazepan-2-yl)propan-2-one
SMILESC#CCN1CCCCCC1CC(C)=O
InChIInChI=1S/C12H19NO/c1-3-8-13-9-6-4-5-7-12(13)10-11(2)14/h1,12H,4-10H2,2H3
InChIKeyDEAUBSBGCKCSMB-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-prop-2-ynylazepan-2-yl)methanol
CID 116637134
1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
CID 79560522
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
1-[1-(2-methylpropyl)piperidin-2-yl]propan-2-one
CID 79537849
1-[1-[(1-hydroxycyclohexyl)methyl]piperidin-2-yl]propan-2-one
CID 79536181
1-[1-[(1-hydroxycyclohexyl)methyl]azepan-2-yl]propan-2-one
CID 79559850
1-[1-(2,3-dihydroxypropyl)azepan-2-yl]propan-2-one
CID 82851054
1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819
1-[1-(2-morpholin-4-ylethyl)azepan-2-yl]propan-2-one
CID 79560854
1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
CID 114525397
2-(2-oxopropyl)azepane-1-carbaldehyde
CID 13117688
1-[1-[2-(2-methoxyethoxy)ethyl]azepan-2-yl]propan-2-one
CID 79560356

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-ynylazepan-2-yl)propan-2-one?
The IUPAC name of 1-(1-prop-2-ynylazepan-2-yl)propan-2-one (CID 79560607) is 1-(1-prop-2-ynylazepan-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-prop-2-ynylazepan-2-yl)propan-2-one?
The canonical SMILES for 1-(1-prop-2-ynylazepan-2-yl)propan-2-one is C#CCN1CCCCCC1CC(C)=O.
What is the InChIKey of 1-(1-prop-2-ynylazepan-2-yl)propan-2-one?
The InChIKey is DEAUBSBGCKCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-8-13-9-6-4-5-7-12(13)10-11(2)14/h1,12H,4-10H2,2H3.
What are the key properties of 1-(1-prop-2-ynylazepan-2-yl)propan-2-one?
1-(1-prop-2-ynylazepan-2-yl)propan-2-one has a molecular weight of 193.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-ynylazepan-2-yl)propan-2-one is sourced from PubChem (CID 79560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).