2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine

C16H17NO2 — CID 121332944

IUPAC2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine
SMILESCc1ccc(Nc2cccc3c2OC(C)(C)O3)cc1
InChIInChI=1S/C16H17NO2/c1-11-7-9-12(10-8-11)17-13-5-4-6-14-15(13)19-16(2,3)18-14/h4-10,17H,1-3H3
InChIKeyISJUKNHLDBGVQK-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.25
Rot. Bonds2

About 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine

2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine (PubChem CID 121332944) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine
PubChem CID121332944
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine
SMILESCc1ccc(Nc2cccc3c2OC(C)(C)O3)cc1
InChIInChI=1S/C16H17NO2/c1-11-7-9-12(10-8-11)17-13-5-4-6-14-15(13)19-16(2,3)18-14/h4-10,17H,1-3H3
InChIKeyISJUKNHLDBGVQK-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine 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-N-(4-methylphenyl)-1,3-benzodioxol-4-amine?
The IUPAC name of 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine (CID 121332944) is 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine.
What is the SMILES notation for 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine?
The canonical SMILES for 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine is Cc1ccc(Nc2cccc3c2OC(C)(C)O3)cc1.
What is the InChIKey of 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine?
The InChIKey is ISJUKNHLDBGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-7-9-12(10-8-11)17-13-5-4-6-14-15(13)19-16(2,3)18-14/h4-10,17H,1-3H3.
What are the key properties of 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine?
2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine has a molecular weight of 255.32 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine is sourced from PubChem (CID 121332944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).