2-propan-2-yl-2-(propan-2-yloxymethyl)azepane

C13H27NO — CID 79569057

IUPAC2-propan-2-yl-2-(propan-2-yloxymethyl)azepane
SMILESCC(C)OCC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H27NO/c1-11(2)13(10-15-12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3
InChIKeyHOPSMPOIKFBFRJ-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.97
Rot. Bonds4

About 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane

2-propan-2-yl-2-(propan-2-yloxymethyl)azepane (PubChem CID 79569057) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane.

Molecular Properties

Compound Name2-propan-2-yl-2-(propan-2-yloxymethyl)azepane
PubChem CID79569057
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2-propan-2-yl-2-(propan-2-yloxymethyl)azepane
SMILESCC(C)OCC1(C(C)C)CCCCCN1
InChIInChI=1S/C13H27NO/c1-11(2)13(10-15-12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3
InChIKeyHOPSMPOIKFBFRJ-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane?
The IUPAC name of 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane (CID 79569057) is 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane.
What is the SMILES notation for 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane?
The canonical SMILES for 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane is CC(C)OCC1(C(C)C)CCCCCN1.
What is the InChIKey of 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane?
The InChIKey is HOPSMPOIKFBFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11(2)13(10-15-12(3)4)8-6-5-7-9-14-13/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane?
2-propan-2-yl-2-(propan-2-yloxymethyl)azepane has a molecular weight of 213.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-(propan-2-yloxymethyl)azepane is sourced from PubChem (CID 79569057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).