3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine

C18H31N — CID 129067725

IUPAC3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)17(5,6)12-18(7,8)15-9-10-16(3,4)13-19-11-15/h9-11,13-14H,12H2,1-8H3
InChIKeyPBCYLKFSLNHKAJ-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.64
Rot. Bonds4

About 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine

3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine (PubChem CID 129067725) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine.

Molecular Properties

Compound Name3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine
PubChem CID129067725
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)17(5,6)12-18(7,8)15-9-10-16(3,4)13-19-11-15/h9-11,13-14H,12H2,1-8H3
InChIKeyPBCYLKFSLNHKAJ-UHFFFAOYSA-N
XLogP5.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)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 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The IUPAC name of 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine (CID 129067725) is 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine.
What is the SMILES notation for 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The canonical SMILES for 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine is CC(C)C(C)(C)CC(C)(C)C1=CN=CC(C)(C)C=C1.
What is the InChIKey of 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The InChIKey is PBCYLKFSLNHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-14(2)17(5,6)12-18(7,8)15-9-10-16(3,4)13-19-11-15/h9-11,13-14H,12H2,1-8H3.
What are the key properties of 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine?
3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine has a molecular weight of 261.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine is sourced from PubChem (CID 129067725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).