4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine

C12H23N — CID 146233372

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=C(CC(C)(C)C)CC1
InChIInChI=1S/C12H23N/c1-12(2,3)10-11-6-5-8-13(4)9-7-11/h6H,5,7-10H2,1-4H3
InChIKeyREBRENFSVIZUOV-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.07
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine

4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 146233372) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID146233372
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine
SMILESCN1CCC=C(CC(C)(C)C)CC1
InChIInChI=1S/C12H23N/c1-12(2,3)10-11-6-5-8-13(4)9-7-11/h6H,5,7-10H2,1-4H3
InChIKeyREBRENFSVIZUOV-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine (CID 146233372) is 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine is CN1CCC=C(CC(C)(C)C)CC1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is REBRENFSVIZUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-12(2,3)10-11-6-5-8-13(4)9-7-11/h6H,5,7-10H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine?
4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 181.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 146233372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).