2,4-di(propan-2-yl)azocane

C13H27N — CID 18957807

IUPAC2,4-di(propan-2-yl)azocane
SMILESCC(C)C1CCCCNC(C(C)C)C1
InChIInChI=1S/C13H27N/c1-10(2)12-7-5-6-8-14-13(9-12)11(3)4/h10-14H,5-9H2,1-4H3
InChIKeyNOFHQLWFIKUXMO-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.45
Rot. Bonds2

About 2,4-di(propan-2-yl)azocane

2,4-di(propan-2-yl)azocane (PubChem CID 18957807) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)azocane.

Molecular Properties

Compound Name2,4-di(propan-2-yl)azocane
PubChem CID18957807
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name2,4-di(propan-2-yl)azocane
SMILESCC(C)C1CCCCNC(C(C)C)C1
InChIInChI=1S/C13H27N/c1-10(2)12-7-5-6-8-14-13(9-12)11(3)4/h10-14H,5-9H2,1-4H3
InChIKeyNOFHQLWFIKUXMO-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)azocane?
The IUPAC name of 2,4-di(propan-2-yl)azocane (CID 18957807) is 2,4-di(propan-2-yl)azocane.
What is the SMILES notation for 2,4-di(propan-2-yl)azocane?
The canonical SMILES for 2,4-di(propan-2-yl)azocane is CC(C)C1CCCCNC(C(C)C)C1.
What is the InChIKey of 2,4-di(propan-2-yl)azocane?
The InChIKey is NOFHQLWFIKUXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-10(2)12-7-5-6-8-14-13(9-12)11(3)4/h10-14H,5-9H2,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)azocane?
2,4-di(propan-2-yl)azocane has a molecular weight of 197.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)azocane is sourced from PubChem (CID 18957807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).