4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine

C13H12N2O2 — CID 22478061

IUPAC4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc3c(c2)OCO3)cc1N
InChIInChI=1S/C13H12N2O2/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6H,7,14-15H2
InChIKeyIQONOBNNOJISSP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.25
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine

4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine (PubChem CID 22478061) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
PubChem CID22478061
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc3c(c2)OCO3)cc1N
InChIInChI=1S/C13H12N2O2/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6H,7,14-15H2
InChIKeyIQONOBNNOJISSP-UHFFFAOYSA-N
XLogP2.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
CID 139679587
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
3-(1,3-benzodioxol-5-yl)-1,2-thiazol-5-amine
CID 83910432

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine (CID 22478061) is 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine is Nc1ccc(-c2ccc3c(c2)OCO3)cc1N.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The InChIKey is IQONOBNNOJISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6H,7,14-15H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine?
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine has a molecular weight of 228.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 22478061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).