2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine

C16H27N — CID 134551045

IUPAC2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
SMILESCC(C)(C)CCC1=CC=CN=C(C(C)(C)C)C1
InChIInChI=1S/C16H27N/c1-15(2,3)10-9-13-8-7-11-17-14(12-13)16(4,5)6/h7-8,11H,9-10,12H2,1-6H3
InChIKeyMQQQTDKRBKBBPJ-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.14
Rot. Bonds2

About 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine

2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine (PubChem CID 134551045) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine.

Molecular Properties

Compound Name2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
PubChem CID134551045
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
SMILESCC(C)(C)CCC1=CC=CN=C(C(C)(C)C)C1
InChIInChI=1S/C16H27N/c1-15(2,3)10-9-13-8-7-11-17-14(12-13)16(4,5)6/h7-8,11H,9-10,12H2,1-6H3
InChIKeyMQQQTDKRBKBBPJ-UHFFFAOYSA-N
XLogP5.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine?
The IUPAC name of 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine (CID 134551045) is 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine.
What is the SMILES notation for 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine?
The canonical SMILES for 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine is CC(C)(C)CCC1=CC=CN=C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine?
The InChIKey is MQQQTDKRBKBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-15(2,3)10-9-13-8-7-11-17-14(12-13)16(4,5)6/h7-8,11H,9-10,12H2,1-6H3.
What are the key properties of 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine?
2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine has a molecular weight of 233.40 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine is sourced from PubChem (CID 134551045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).