(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine

C17H31N — CID 129054019

IUPAC(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine
SMILESC=C1N/C(C(C)(C)C)=C(/C(C)(C)C)CCCC1C
InChIInChI=1S/C17H31N/c1-12-10-9-11-14(16(3,4)5)15(17(6,7)8)18-13(12)2/h12,18H,2,9-11H2,1,3-8H3/b15-14+
InChIKeyTVMHURAJJAHVTC-CCEZHUSRSA-N
MW249.44 g/mol
LogP5.26
Rot. Bonds

About (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine

(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine (PubChem CID 129054019) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine.

Molecular Properties

Compound Name(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine
PubChem CID129054019
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine
SMILESC=C1N/C(C(C)(C)C)=C(/C(C)(C)C)CCCC1C
InChIInChI=1S/C17H31N/c1-12-10-9-11-14(16(3,4)5)15(17(6,7)8)18-13(12)2/h12,18H,2,9-11H2,1,3-8H3/b15-14+
InChIKeyTVMHURAJJAHVTC-CCEZHUSRSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine?
The IUPAC name of (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine (CID 129054019) is (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine.
What is the SMILES notation for (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine?
The canonical SMILES for (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine is C=C1N/C(C(C)(C)C)=C(/C(C)(C)C)CCCC1C.
What is the InChIKey of (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine?
The InChIKey is TVMHURAJJAHVTC-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H31N/c1-12-10-9-11-14(16(3,4)5)15(17(6,7)8)18-13(12)2/h12,18H,2,9-11H2,1,3-8H3/b15-14+.
What are the key properties of (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine?
(7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine has a molecular weight of 249.44 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7,8-ditert-butyl-3-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-azocine is sourced from PubChem (CID 129054019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).