6-tert-butyl-2-chloro-3H-azepine

C10H14ClN — CID 123619472

IUPAC6-tert-butyl-2-chloro-3H-azepine
SMILESCC(C)(C)C1=CN=C(Cl)CC=C1
InChIInChI=1S/C10H14ClN/c1-10(2,3)8-5-4-6-9(11)12-7-8/h4-5,7H,6H2,1-3H3
InChIKeyKYOVQEZLALCTFF-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.51
Rot. Bonds

About 6-tert-butyl-2-chloro-3H-azepine

6-tert-butyl-2-chloro-3H-azepine (PubChem CID 123619472) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-3H-azepine.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-3H-azepine
PubChem CID123619472
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name6-tert-butyl-2-chloro-3H-azepine
SMILESCC(C)(C)C1=CN=C(Cl)CC=C1
InChIInChI=1S/C10H14ClN/c1-10(2,3)8-5-4-6-9(11)12-7-8/h4-5,7H,6H2,1-3H3
InChIKeyKYOVQEZLALCTFF-UHFFFAOYSA-N
XLogP3.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-tert-butyl-2-chloro-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

Related Compounds

N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimidoyl chloride
CID 118086288
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
2-chloro-6-propyl-3H-azepine
CID 123532702
2-chloro-6-ethyl-3H-azepine
CID 123959817
6-tert-butyl-3H-azepine
CID 123966864
4-Tert-butyl-1-azacyclohepta-2,4,6,7-tetraene
CID 129179099
3-Tert-butyl-1-azacyclohepta-2,4,6,7-tetraene
CID 129179107
2-Chloro-4-ethyl-1-azacyclohepta-1,3,5,6-tetraene;ethane
CID 143588146
3-Ethyl-3,6-dimethylazepine
CID 153622784
(6Z,8E)-8-tert-butyl-2-chloro-4,5-dihydro-3H-azonine
CID 157035511
2-chloro-4-ethyl-3H-azepine
CID 163588355
4-Tert-butyl-1-azacyclohepta-1,2,4,6-tetraene
CID 166766266

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-3H-azepine?
The IUPAC name of 6-tert-butyl-2-chloro-3H-azepine (CID 123619472) is 6-tert-butyl-2-chloro-3H-azepine.
What is the SMILES notation for 6-tert-butyl-2-chloro-3H-azepine?
The canonical SMILES for 6-tert-butyl-2-chloro-3H-azepine is CC(C)(C)C1=CN=C(Cl)CC=C1.
What is the InChIKey of 6-tert-butyl-2-chloro-3H-azepine?
The InChIKey is KYOVQEZLALCTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-10(2,3)8-5-4-6-9(11)12-7-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-2-chloro-3H-azepine?
6-tert-butyl-2-chloro-3H-azepine has a molecular weight of 183.68 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-3H-azepine is sourced from PubChem (CID 123619472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).