5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol

C15H29NO — CID 59319513

IUPAC5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1O
InChIInChI=1S/C15H29NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h13,17H,8-10H2,1-7H3
InChIKeyNFMKCYJKZFGXDO-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.42
Rot. Bonds

About 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol

5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol (PubChem CID 59319513) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol
PubChem CID59319513
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1O
InChIInChI=1S/C15H29NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h13,17H,8-10H2,1-7H3
InChIKeyNFMKCYJKZFGXDO-UHFFFAOYSA-N
XLogP3.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-methylpiperidine-2,3-diol
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2-(3,5-ditert-butylphenyl)-1-methylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol?
The IUPAC name of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol (CID 59319513) is 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol is CN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol?
The InChIKey is NFMKCYJKZFGXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h13,17H,8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol?
5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol has a molecular weight of 239.40 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepin-7-ol is sourced from PubChem (CID 59319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).