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

C18H31N — CID 129067726

IUPAC2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)16(3,4)13-17(5,6)15-9-11-18(7,8)19-12-10-15/h9-12,14H,13H2,1-8H3
InChIKeyOKKHNXZAHYKMIQ-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.43
Rot. Bonds4

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

2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine (PubChem CID 129067726) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine
PubChem CID129067726
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)16(3,4)13-17(5,6)15-9-11-18(7,8)19-12-10-15/h9-12,14H,13H2,1-8H3
InChIKeyOKKHNXZAHYKMIQ-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-dimethyl-5-(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 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The IUPAC name of 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine (CID 129067726) is 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine.
What is the SMILES notation for 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The canonical SMILES for 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine is CC(C)C(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1.
What is the InChIKey of 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The InChIKey is OKKHNXZAHYKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-14(2)16(3,4)13-17(5,6)15-9-11-18(7,8)19-12-10-15/h9-12,14H,13H2,1-8H3.
What are the key properties of 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine?
2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine has a molecular weight of 261.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine is sourced from PubChem (CID 129067726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).