3-(1,3-benzodioxol-5-ylamino)phenol

C13H11NO3 — CID 82537338

IUPAC3-(1,3-benzodioxol-5-ylamino)phenol
SMILESOc1cccc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H11NO3/c15-11-3-1-2-9(6-11)14-10-4-5-12-13(7-10)17-8-16-12/h1-7,14-15H,8H2
InChIKeyKTJJMESPXFUXGW-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.86
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylamino)phenol

3-(1,3-benzodioxol-5-ylamino)phenol (PubChem CID 82537338) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)phenol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)phenol
PubChem CID82537338
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-(1,3-benzodioxol-5-ylamino)phenol
SMILESOc1cccc(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H11NO3/c15-11-3-1-2-9(6-11)14-10-4-5-12-13(7-10)17-8-16-12/h1-7,14-15H,8H2
InChIKeyKTJJMESPXFUXGW-UHFFFAOYSA-N
XLogP2.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol
CID 158378899
3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol
CID 11245222
1,3-benzodioxol-5-ol;methane
CID 68940822
N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
3-(4-chloroanilino)phenol
CID 22350263
N-(1,3-benzodioxol-5-yl)-6-hydrazinylpyridin-2-amine
CID 80920460
3-(3-hydroxyanilino)-2H-furan-5-one
CID 142740431
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)phenol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)phenol (CID 82537338) is 3-(1,3-benzodioxol-5-ylamino)phenol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)phenol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)phenol is Oc1cccc(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)phenol?
The InChIKey is KTJJMESPXFUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-11-3-1-2-9(6-11)14-10-4-5-12-13(7-10)17-8-16-12/h1-7,14-15H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)phenol?
3-(1,3-benzodioxol-5-ylamino)phenol has a molecular weight of 229.23 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)phenol is sourced from PubChem (CID 82537338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).