2-cyclopropyl-2-prop-2-ynylazepane

C12H19N — CID 79119280

IUPAC2-cyclopropyl-2-prop-2-ynylazepane
SMILESC#CCC1(C2CC2)CCCCCN1
InChIInChI=1S/C12H19N/c1-2-8-12(11-6-7-11)9-4-3-5-10-13-12/h1,11,13H,3-10H2
InChIKeyWDVJTXNAKSOGBL-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.32
Rot. Bonds2

About 2-cyclopropyl-2-prop-2-ynylazepane

2-cyclopropyl-2-prop-2-ynylazepane (PubChem CID 79119280) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-prop-2-ynylazepane.

Molecular Properties

Compound Name2-cyclopropyl-2-prop-2-ynylazepane
PubChem CID79119280
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-cyclopropyl-2-prop-2-ynylazepane
SMILESC#CCC1(C2CC2)CCCCCN1
InChIInChI=1S/C12H19N/c1-2-8-12(11-6-7-11)9-4-3-5-10-13-12/h1,11,13H,3-10H2
InChIKeyWDVJTXNAKSOGBL-UHFFFAOYSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-cyclopropyl-2-prop-2-ynylazepane?
The IUPAC name of 2-cyclopropyl-2-prop-2-ynylazepane (CID 79119280) is 2-cyclopropyl-2-prop-2-ynylazepane.
What is the SMILES notation for 2-cyclopropyl-2-prop-2-ynylazepane?
The canonical SMILES for 2-cyclopropyl-2-prop-2-ynylazepane is C#CCC1(C2CC2)CCCCCN1.
What is the InChIKey of 2-cyclopropyl-2-prop-2-ynylazepane?
The InChIKey is WDVJTXNAKSOGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-8-12(11-6-7-11)9-4-3-5-10-13-12/h1,11,13H,3-10H2.
What are the key properties of 2-cyclopropyl-2-prop-2-ynylazepane?
2-cyclopropyl-2-prop-2-ynylazepane has a molecular weight of 177.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-prop-2-ynylazepane is sourced from PubChem (CID 79119280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).