9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine

C20H14N2O3 — CID 23758006

IUPAC9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C20H14N2O3/c21-12-2-4-14-17(8-12)25-18-9-13(22)3-5-15(18)20(14)11-1-6-16-19(7-11)24-10-23-16/h1-9,21H,10,22H2/b21-12+
InChIKeyGCRDLXBGJHAQMX-CIAFOILYSA-N
MW330.34 g/mol
LogP3.99
Rot. Bonds1

About 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine

9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine (PubChem CID 23758006) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
PubChem CID23758006
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C20H14N2O3/c21-12-2-4-14-17(8-12)25-18-9-13(22)3-5-15(18)20(14)11-1-6-16-19(7-11)24-10-23-16/h1-9,21H,10,22H2/b21-12+
InChIKeyGCRDLXBGJHAQMX-CIAFOILYSA-N
XLogP3.99
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
9-(1,3-benzodioxol-5-yl)-6-imino-N,N,10-trimethylacridin-3-amine
CID 23816048
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
CID 23758759
7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
CID 142651080
9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine
CID 23758704
7-(1,3-benzodioxol-5-yl)-1,3,3,4,12-pentamethylbenzo[b][1,7]phenanthrolin-10-imine
CID 23758739
6-(4-aminophenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
CID 82046503
N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
CID 23758736
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 144619513

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine (CID 23758006) is 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine is [H]/N=c1\ccc2c(-c3ccc4c(c3)OCO4)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine?
The InChIKey is GCRDLXBGJHAQMX-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N2O3/c21-12-2-4-14-17(8-12)25-18-9-13(22)3-5-15(18)20(14)11-1-6-16-19(7-11)24-10-23-16/h1-9,21H,10,22H2/b21-12+.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine?
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine has a molecular weight of 330.34 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine is sourced from PubChem (CID 23758006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).