3-hexan-3-yl-3-methylazepine

C13H21N — CID 123398492

IUPAC3-hexan-3-yl-3-methylazepine
SMILESCCCC(CC)C1(C)C=CC=CN=C1
InChIInChI=1S/C13H21N/c1-4-8-12(5-2)13(3)9-6-7-10-14-11-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyYWZRSIYQFYVXLA-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.97
Rot. Bonds4

About 3-hexan-3-yl-3-methylazepine

3-hexan-3-yl-3-methylazepine (PubChem CID 123398492) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-hexan-3-yl-3-methylazepine.

Molecular Properties

Compound Name3-hexan-3-yl-3-methylazepine
PubChem CID123398492
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-hexan-3-yl-3-methylazepine
SMILESCCCC(CC)C1(C)C=CC=CN=C1
InChIInChI=1S/C13H21N/c1-4-8-12(5-2)13(3)9-6-7-10-14-11-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyYWZRSIYQFYVXLA-UHFFFAOYSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-hexan-3-yl-3-methylazepine 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

3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
9,9-dipropyl-5,8-dihydro-4H-azecine
CID 70546472
(8E,10E)-4-methyl-1-azacycloundeca-1,8,10-triene
CID 70658421
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
N-[2-(2,6-dimethylcyclohepta-1,3-dien-1-yl)ethenyl]methanimine
CID 91443092
N-(5,6-dimethylnona-1,3-dienyl)prop-2-en-1-imine
CID 91475759
3-tert-butyl-3H-azepine
CID 101271169
4-Ethyl-4-methyl-6-(2-methylpentan-2-yl)azepine
CID 123208721
3,6-Dimethyl-3-propan-2-ylazepine
CID 123261193

Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-yl-3-methylazepine?
The IUPAC name of 3-hexan-3-yl-3-methylazepine (CID 123398492) is 3-hexan-3-yl-3-methylazepine.
What is the SMILES notation for 3-hexan-3-yl-3-methylazepine?
The canonical SMILES for 3-hexan-3-yl-3-methylazepine is CCCC(CC)C1(C)C=CC=CN=C1.
What is the InChIKey of 3-hexan-3-yl-3-methylazepine?
The InChIKey is YWZRSIYQFYVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-8-12(5-2)13(3)9-6-7-10-14-11-13/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 3-hexan-3-yl-3-methylazepine?
3-hexan-3-yl-3-methylazepine has a molecular weight of 191.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-3-methylazepine is sourced from PubChem (CID 123398492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).