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

C17H33N — CID 23552358

IUPAC5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
SMILESCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3
InChIKeyDESGOTCFAARESM-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.88
Rot. Bonds2

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

5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine (PubChem CID 23552358) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
PubChem CID23552358
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine
SMILESCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3
InChIKeyDESGOTCFAARESM-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.88
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

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
5,6-Ditert-butyl-1-methyl-2,3,4,7-tetrahydroazepine
CID 23402540
4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine
CID 23402543
4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
CID 23552361
4,5-ditert-butyl-1,2-dimethyl-3,6-dihydro-2H-pyridine
CID 60025260
4-(2,2-dimethylpropyl)-1-ethyl-3,6-dihydro-2H-pyridine
CID 68221225
(E)-N,N,4,4,7,8,8-heptamethylnon-6-en-1-amine
CID 126633661
4-tert-butyl-1,5-dimethyl-3,6-dihydro-2H-pyridine
CID 129128692
1,3,3,5-tetramethyl-4,7-dihydro-2H-azepine
CID 143481405
4-(2,2-Dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine
CID 146233372
4,5-ditert-butyl-1,2,3,6-tetramethyl-3,6-dihydro-2H-pyridine
CID 146602932

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine (CID 23552358) is 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine is CCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
The InChIKey is DESGOTCFAARESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine?
5,6-ditert-butyl-1-propyl-2,3,4,7-tetrahydroazepine has a molecular weight of 251.46 g/mol, XLogP of 4.88, 2 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-propyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 23552358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).