3,5,5-trimethyl-2-(2-methylpropyl)azepane

C13H27N — CID 155002215

IUPAC3,5,5-trimethyl-2-(2-methylpropyl)azepane
SMILESCC(C)CC1NCCC(C)(C)CC1C
InChIInChI=1S/C13H27N/c1-10(2)8-12-11(3)9-13(4,5)6-7-14-12/h10-12,14H,6-9H2,1-5H3
InChIKeyAGEMDDVFBXHTDL-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.45
Rot. Bonds2

About 3,5,5-trimethyl-2-(2-methylpropyl)azepane

3,5,5-trimethyl-2-(2-methylpropyl)azepane (PubChem CID 155002215) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(2-methylpropyl)azepane.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(2-methylpropyl)azepane
PubChem CID155002215
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name3,5,5-trimethyl-2-(2-methylpropyl)azepane
SMILESCC(C)CC1NCCC(C)(C)CC1C
InChIInChI=1S/C13H27N/c1-10(2)8-12-11(3)9-13(4,5)6-7-14-12/h10-12,14H,6-9H2,1-5H3
InChIKeyAGEMDDVFBXHTDL-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,5,5-trimethyl-2-(2-methylpropyl)azepane 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

1H-Azepine, hexahydro-3,3,5-trimethyl-
CID 118239
4-tert-butyl-N-propan-2-ylcyclohexan-1-amine
CID 9120262
1H-Azepine, hexahydro-3,5,5-trimethyl-
CID 118240
2-Azabicyclo(3.2.1)octane, 3,4,4-trimethyl-
CID 46833
4,4-Dimethylazepane
CID 21479113
4-Tert-butylazepane
CID 22764270
Hexahydro-3,3,5,5-tetramethyl-1H-azepine
CID 54129538
9-Azaspiro(5.6)dodecane
CID 58531234
4,4-Diethylazepane
CID 75525697
N'-[(4-aminocycloheptyl)methyl]-N-ethylpropane-1,3-diamine
CID 44288500
2,6,6-Trimethylazepane
CID 21722342
1-(Propan-2-yl)-2-azaspiro(3.6)decane
CID 126970883

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(2-methylpropyl)azepane?
The IUPAC name of 3,5,5-trimethyl-2-(2-methylpropyl)azepane (CID 155002215) is 3,5,5-trimethyl-2-(2-methylpropyl)azepane.
What is the SMILES notation for 3,5,5-trimethyl-2-(2-methylpropyl)azepane?
The canonical SMILES for 3,5,5-trimethyl-2-(2-methylpropyl)azepane is CC(C)CC1NCCC(C)(C)CC1C.
What is the InChIKey of 3,5,5-trimethyl-2-(2-methylpropyl)azepane?
The InChIKey is AGEMDDVFBXHTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-10(2)8-12-11(3)9-13(4,5)6-7-14-12/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-2-(2-methylpropyl)azepane?
3,5,5-trimethyl-2-(2-methylpropyl)azepane has a molecular weight of 197.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(2-methylpropyl)azepane is sourced from PubChem (CID 155002215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).