2-ethynyl-4-propan-2-yl-1,4-oxazepane

C10H17NO — CID 176594331

IUPAC2-ethynyl-4-propan-2-yl-1,4-oxazepane
SMILESC#CC1CN(C(C)C)CCCO1
InChIInChI=1S/C10H17NO/c1-4-10-8-11(9(2)3)6-5-7-12-10/h1,9-10H,5-8H2,2-3H3
InChIKeyLLHPXWGHVJSTKE-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.12
Rot. Bonds1

About 2-ethynyl-4-propan-2-yl-1,4-oxazepane

2-ethynyl-4-propan-2-yl-1,4-oxazepane (PubChem CID 176594331) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-ethynyl-4-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name2-ethynyl-4-propan-2-yl-1,4-oxazepane
PubChem CID176594331
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-ethynyl-4-propan-2-yl-1,4-oxazepane
SMILESC#CC1CN(C(C)C)CCCO1
InChIInChI=1S/C10H17NO/c1-4-10-8-11(9(2)3)6-5-7-12-10/h1,9-10H,5-8H2,2-3H3
InChIKeyLLHPXWGHVJSTKE-UHFFFAOYSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.12
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

(2R)-2,4-di(propan-2-yl)-1,4-oxazepane
CID 176594247
2-(2-piperidin-1-ylpropyl)-4-propan-2-ylmorpholine
CID 170192715
(3R)-3-ethynyl-1-propan-2-ylpyrrolidine
CID 58029510
ethane;1-propan-2-ylpyrrolidine
CID 167557798
2-methyl-4-propan-2-ylmorpholine
CID 176666634
3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
CID 62988698
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111138282
2-(4-propan-2-ylmorpholin-2-yl)acetonitrile
CID 64534117
N-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-2-amine
CID 64708050
(3R)-1-propan-2-ylazepan-3-ol
CID 162493716
[4-(2-methylpropyl)-1,4-oxazepan-2-yl]methanamine
CID 131115606
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-propan-2-yl-1,4-oxazepane?
The IUPAC name of 2-ethynyl-4-propan-2-yl-1,4-oxazepane (CID 176594331) is 2-ethynyl-4-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 2-ethynyl-4-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 2-ethynyl-4-propan-2-yl-1,4-oxazepane is C#CC1CN(C(C)C)CCCO1.
What is the InChIKey of 2-ethynyl-4-propan-2-yl-1,4-oxazepane?
The InChIKey is LLHPXWGHVJSTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-10-8-11(9(2)3)6-5-7-12-10/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 2-ethynyl-4-propan-2-yl-1,4-oxazepane?
2-ethynyl-4-propan-2-yl-1,4-oxazepane has a molecular weight of 167.25 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 176594331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).