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

C15H29N — CID 23402540

IUPAC5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H29N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-11H2,1-7H3
InChIKeyMDKRLEBQJLGWTF-UHFFFAOYSA-N
MW223.40 g/mol
LogP4.10
Rot. Bonds

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

5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 23402540) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID23402540
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H29N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-11H2,1-7H3
InChIKeyMDKRLEBQJLGWTF-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,3-dimethylcyclopenten-1-yl)methyl]-N-propan-2-ylpropan-2-amine
CID 10104531
N-ethyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]ethanamine
CID 19873483
1-Butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine
CID 20871970
1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine
CID 20871975
1,4-Ditert-butyl-6,6-dimethyl-2,5-dihydropyridine
CID 22961048
4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine
CID 23402543
5,6-Ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
CID 23552358
4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
CID 23552361
1-Methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 58180129
5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-pyridine
CID 58358301
N,N,2,2,5,6-hexamethylhept-5-en-3-amine
CID 59450034
4,5-ditert-butyl-1,2-dimethyl-3,6-dihydro-2H-pyridine
CID 60025260

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine (CID 23402540) is 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine is CN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is MDKRLEBQJLGWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-11H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine?
5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 223.40 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 23402540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).