4,7-ditert-butyl-3H-azepine

C14H23N — CID 14927385

IUPAC4,7-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)N=CC1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7-8,10H,9H2,1-6H3
InChIKeyASFCAMTWWBBTTC-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.36
Rot. Bonds

About 4,7-ditert-butyl-3H-azepine

4,7-ditert-butyl-3H-azepine (PubChem CID 14927385) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 4,7-ditert-butyl-3H-azepine.

Molecular Properties

Compound Name4,7-ditert-butyl-3H-azepine
PubChem CID14927385
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name4,7-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)N=CC1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7-8,10H,9H2,1-6H3
InChIKeyASFCAMTWWBBTTC-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
4,7-di(propan-2-yl)-3H-azepine
CID 11819584
4-tert-butyl-5-ethenyl-3H-pyrrole
CID 58723523
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130
3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3,5-Dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
CID 91138427
2,4,6-Trimethyl-4-(3-methylbutyl)azepine
CID 91154019
N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
CID 91216682
N-[(2E)-4-methylidenehepta-2,5-dien-2-yl]propan-1-imine
CID 91227008
7-but-2-en-2-yl-5-methyl-6-prop-1-en-2-yl-3H-azepine
CID 91243509
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
CID 91247471
3,7-Diethyl-3-methylazepine
CID 118320731

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-3H-azepine?
The IUPAC name of 4,7-ditert-butyl-3H-azepine (CID 14927385) is 4,7-ditert-butyl-3H-azepine.
What is the SMILES notation for 4,7-ditert-butyl-3H-azepine?
The canonical SMILES for 4,7-ditert-butyl-3H-azepine is CC(C)(C)C1=CC=C(C(C)(C)C)N=CC1.
What is the InChIKey of 4,7-ditert-butyl-3H-azepine?
The InChIKey is ASFCAMTWWBBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7-8,10H,9H2,1-6H3.
What are the key properties of 4,7-ditert-butyl-3H-azepine?
4,7-ditert-butyl-3H-azepine has a molecular weight of 205.34 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butyl-3H-azepine is sourced from PubChem (CID 14927385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).