3,4-ditert-butyl-1-propyl-2,7-dihydroazepine

C17H31N — CID 23552359

IUPAC3,4-ditert-butyl-1-propyl-2,7-dihydroazepine
SMILESCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10H,8,11-13H2,1-7H3
InChIKeyZWEICRJCQFGVDI-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.66
Rot. Bonds2

About 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine

3,4-ditert-butyl-1-propyl-2,7-dihydroazepine (PubChem CID 23552359) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propyl-2,7-dihydroazepine
PubChem CID23552359
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name3,4-ditert-butyl-1-propyl-2,7-dihydroazepine
SMILESCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10H,8,11-13H2,1-7H3
InChIKeyZWEICRJCQFGVDI-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-diethyl-3,7-dimethylocta-4,6-dienylamine
CID 129777622
N-ethyl-2-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylpropan-1-amine
CID 144147454
1,3,5-Cycloheptatriene, 2,4-bis(diethylaminomethyl)-7,7-dimethyl-
CID 559793
1,3,5-Cycloheptatriene, 2,5-bis(diethylaminomethyl)-7,7-dimethyl-
CID 575161
3,5-Ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine
CID 10527104
3,5-Ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine
CID 10813618
3,4-Ditert-butyl-1-methyl-2,7-dihydroazepine
CID 20773111
1-Butyl-3,4-ditert-butyl-2,7-dihydroazepine
CID 20871973
1-butyl-3,4-ditert-butyl-2H-pyridine
CID 20871974
N,N-dimethyl-1-(1-methylcyclohexa-2,4-dien-1-yl)methanamine
CID 21412146
N,N-dimethyl-1-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)methanamine
CID 21933131
3,4-ditert-butyl-1-propyl-2H-pyridine
CID 23552360

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine?
The IUPAC name of 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine (CID 23552359) is 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine.
What is the SMILES notation for 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine?
The canonical SMILES for 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine is CCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine?
The InChIKey is ZWEICRJCQFGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-8-11-18-12-9-10-14(16(2,3)4)15(13-18)17(5,6)7/h9-10H,8,11-13H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine?
3,4-ditert-butyl-1-propyl-2,7-dihydroazepine has a molecular weight of 249.44 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propyl-2,7-dihydroazepine is sourced from PubChem (CID 23552359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).