2-but-2-ynyl-2-propan-2-ylazepane

C13H23N — CID 79117232

IUPAC2-but-2-ynyl-2-propan-2-ylazepane
SMILESCC#CCC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H23N/c1-4-5-9-13(12(2)3)10-7-6-8-11-14-13/h12,14H,6-11H2,1-3H3
InChIKeyOIJLZGVTXDXMRY-UHFFFAOYSA-N
MW193.33 g/mol
LogP2.96
Rot. Bonds2

About 2-but-2-ynyl-2-propan-2-ylazepane

2-but-2-ynyl-2-propan-2-ylazepane (PubChem CID 79117232) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 2-but-2-ynyl-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-but-2-ynyl-2-propan-2-ylazepane
PubChem CID79117232
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name2-but-2-ynyl-2-propan-2-ylazepane
SMILESCC#CCC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H23N/c1-4-5-9-13(12(2)3)10-7-6-8-11-14-13/h12,14H,6-11H2,1-3H3
InChIKeyOIJLZGVTXDXMRY-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-propan-2-ylazepane
CID 79117006
2-(2-methylpropyl)-2-propan-2-ylazepane
CID 79119427
2-propan-2-yl-2-(propan-2-yloxymethyl)azepane
CID 79569057
2-pentyl-2-propan-2-ylazepane
CID 79119110
2-propan-2-yl-2-(3,3,3-trifluoropropyl)azepane
CID 79117029
2-methyl-2-pent-3-ynylazepane
CID 104806626
2-(2-methoxyethyl)-2-propan-2-ylpiperidine
CID 117271109
(2-propan-2-ylpyrrolidin-2-yl)methanol
CID 84648893
2-but-2-ynyl-2-(2-methylpropyl)pyrrolidine
CID 66465630
2-propan-2-yl-2-(2-pyrrolidin-2-ylethyl)piperidine
CID 117271627
2-(3-methoxypropyl)-2-propan-2-ylpiperidine
CID 117271103
N,N-dimethyl-1-(2-propan-2-ylpyrrolidin-2-yl)methanamine
CID 117271095

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-2-propan-2-ylazepane?
The IUPAC name of 2-but-2-ynyl-2-propan-2-ylazepane (CID 79117232) is 2-but-2-ynyl-2-propan-2-ylazepane.
What is the SMILES notation for 2-but-2-ynyl-2-propan-2-ylazepane?
The canonical SMILES for 2-but-2-ynyl-2-propan-2-ylazepane is CC#CCC1(C(C)C)CCCCCN1.
What is the InChIKey of 2-but-2-ynyl-2-propan-2-ylazepane?
The InChIKey is OIJLZGVTXDXMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-5-9-13(12(2)3)10-7-6-8-11-14-13/h12,14H,6-11H2,1-3H3.
What are the key properties of 2-but-2-ynyl-2-propan-2-ylazepane?
2-but-2-ynyl-2-propan-2-ylazepane has a molecular weight of 193.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-2-propan-2-ylazepane is sourced from PubChem (CID 79117232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).