4,7-dimethyl-1,3-benzodioxole-2,2-diamine

C9H12N2O2 — CID 163487863

IUPAC4,7-dimethyl-1,3-benzodioxole-2,2-diamine
SMILESCc1ccc(C)c2c1OC(N)(N)O2
InChIInChI=1S/C9H12N2O2/c1-5-3-4-6(2)8-7(5)12-9(10,11)13-8/h3-4H,10-11H2,1-2H3
InChIKeyCKCGFZAPRUVOJT-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.60
Rot. Bonds

About 4,7-dimethyl-1,3-benzodioxole-2,2-diamine

4,7-dimethyl-1,3-benzodioxole-2,2-diamine (PubChem CID 163487863) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4,7-dimethyl-1,3-benzodioxole-2,2-diamine.

Molecular Properties

Compound Name4,7-dimethyl-1,3-benzodioxole-2,2-diamine
PubChem CID163487863
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4,7-dimethyl-1,3-benzodioxole-2,2-diamine
SMILESCc1ccc(C)c2c1OC(N)(N)O2
InChIInChI=1S/C9H12N2O2/c1-5-3-4-6(2)8-7(5)12-9(10,11)13-8/h3-4H,10-11H2,1-2H3
InChIKeyCKCGFZAPRUVOJT-UHFFFAOYSA-N
XLogP0.60
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,3-benzodioxole-2,2-diamine?
The IUPAC name of 4,7-dimethyl-1,3-benzodioxole-2,2-diamine (CID 163487863) is 4,7-dimethyl-1,3-benzodioxole-2,2-diamine.
What is the SMILES notation for 4,7-dimethyl-1,3-benzodioxole-2,2-diamine?
The canonical SMILES for 4,7-dimethyl-1,3-benzodioxole-2,2-diamine is Cc1ccc(C)c2c1OC(N)(N)O2.
What is the InChIKey of 4,7-dimethyl-1,3-benzodioxole-2,2-diamine?
The InChIKey is CKCGFZAPRUVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-3-4-6(2)8-7(5)12-9(10,11)13-8/h3-4H,10-11H2,1-2H3.
What are the key properties of 4,7-dimethyl-1,3-benzodioxole-2,2-diamine?
4,7-dimethyl-1,3-benzodioxole-2,2-diamine has a molecular weight of 180.21 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3-benzodioxole-2,2-diamine is sourced from PubChem (CID 163487863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).