2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane

C17H33N — CID 126746313

IUPAC2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane
SMILESC=C1CCCCCN1C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33N/c1-14-11-9-8-10-12-18(14)15(17(5,6)7)13-16(2,3)4/h15H,1,8-13H2,2-7H3
InChIKeyOZLHWVLOGHRIGS-UHFFFAOYSA-N
MW251.46 g/mol
LogP5.23
Rot. Bonds2

About 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane

2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane (PubChem CID 126746313) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane.

Molecular Properties

Compound Name2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane
PubChem CID126746313
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane
SMILESC=C1CCCCCN1C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33N/c1-14-11-9-8-10-12-18(14)15(17(5,6)7)13-16(2,3)4/h15H,1,8-13H2,2-7H3
InChIKeyOZLHWVLOGHRIGS-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane?
The IUPAC name of 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane (CID 126746313) is 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane.
What is the SMILES notation for 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane?
The canonical SMILES for 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane is C=C1CCCCCN1C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane?
The InChIKey is OZLHWVLOGHRIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-14-11-9-8-10-12-18(14)15(17(5,6)7)13-16(2,3)4/h15H,1,8-13H2,2-7H3.
What are the key properties of 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane?
2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane has a molecular weight of 251.46 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(2,2,5,5-tetramethylhexan-3-yl)azepane is sourced from PubChem (CID 126746313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).