2-tert-butyl-4H-azepine

C10H15N — CID 123785365

IUPAC2-tert-butyl-4H-azepine
SMILESCC(C)(C)C1=CCC=CC=N1
InChIInChI=1S/C10H15N/c1-10(2,3)9-7-5-4-6-8-11-9/h4,6-8H,5H2,1-3H3
InChIKeyUULDYSGWTWZTPW-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.95
Rot. Bonds

About 2-tert-butyl-4H-azepine

2-tert-butyl-4H-azepine (PubChem CID 123785365) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 2-tert-butyl-4H-azepine.

Molecular Properties

Compound Name2-tert-butyl-4H-azepine
PubChem CID123785365
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name2-tert-butyl-4H-azepine
SMILESCC(C)(C)C1=CCC=CC=N1
InChIInChI=1S/C10H15N/c1-10(2,3)9-7-5-4-6-8-11-9/h4,6-8H,5H2,1-3H3
InChIKeyUULDYSGWTWZTPW-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
CID 158012129
2-(5-methyl-2-pyridinyl)-4H-azepine
CID 144761207
4H-diazepine;ethane
CID 143378948
3-(4H-azepin-2-yl)benzenethiol
CID 142392032
2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene
CID 126684762
5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid
CID 158973283
1-(4H-azepin-2-ylsulfanyl)-3-propoxypropan-2-ol
CID 166931716
2-(3-cyclopenta-1,4-dien-1-yl-2,2-dimethylpropyl)cyclopenta-1,3-diene
CID 87447368
N-methyl-N-(pyrrol-2-ylideneamino)methanamine
CID 90732869
2-tert-butyl-4,5-dimethylidene-3,9-dihydrocyclohepta[g]indole
CID 155354793
2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride
CID 175479937
2-tert-butyl-N,N-dimethylcyclopent-2-en-1-amine
CID 137448832

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4H-azepine?
The IUPAC name of 2-tert-butyl-4H-azepine (CID 123785365) is 2-tert-butyl-4H-azepine.
What is the SMILES notation for 2-tert-butyl-4H-azepine?
The canonical SMILES for 2-tert-butyl-4H-azepine is CC(C)(C)C1=CCC=CC=N1.
What is the InChIKey of 2-tert-butyl-4H-azepine?
The InChIKey is UULDYSGWTWZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-10(2,3)9-7-5-4-6-8-11-9/h4,6-8H,5H2,1-3H3.
What are the key properties of 2-tert-butyl-4H-azepine?
2-tert-butyl-4H-azepine has a molecular weight of 149.24 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4H-azepine is sourced from PubChem (CID 123785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).