3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane

C16H26N2 — CID 117016339

IUPAC3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
SMILESCC1CN(c2ccccc2C(C)C)CCCCN1
InChIInChI=1S/C16H26N2/c1-13(2)15-8-4-5-9-16(15)18-11-7-6-10-17-14(3)12-18/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3
InChIKeyFAAYHAPFRCQKSE-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.39
Rot. Bonds2

About 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane

3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane (PubChem CID 117016339) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane.

Molecular Properties

Compound Name3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
PubChem CID117016339
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
SMILESCC1CN(c2ccccc2C(C)C)CCCCN1
InChIInChI=1S/C16H26N2/c1-13(2)15-8-4-5-9-16(15)18-11-7-6-10-17-14(3)12-18/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3
InChIKeyFAAYHAPFRCQKSE-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane 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-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane?
The IUPAC name of 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane (CID 117016339) is 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane.
What is the SMILES notation for 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane?
The canonical SMILES for 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane is CC1CN(c2ccccc2C(C)C)CCCCN1.
What is the InChIKey of 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane?
The InChIKey is FAAYHAPFRCQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)15-8-4-5-9-16(15)18-11-7-6-10-17-14(3)12-18/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3.
What are the key properties of 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane?
3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane has a molecular weight of 246.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane is sourced from PubChem (CID 117016339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).