2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol

C19H17NO4 — CID 24798894

IUPAC2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2cccc3cc4c(cc23)OCO4)c1O
InChIInChI=1S/C19H17NO4/c1-22-16-7-3-5-13(19(16)21)10-20-15-6-2-4-12-8-17-18(9-14(12)15)24-11-23-17/h2-9,20-21H,10-11H2,1H3
InChIKeyLSVWCEGRGOTGBH-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.89
Rot. Bonds4

About 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol

2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol (PubChem CID 24798894) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol
PubChem CID24798894
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2cccc3cc4c(cc23)OCO4)c1O
InChIInChI=1S/C19H17NO4/c1-22-16-7-3-5-13(19(16)21)10-20-15-6-2-4-12-8-17-18(9-14(12)15)24-11-23-17/h2-9,20-21H,10-11H2,1H3
InChIKeyLSVWCEGRGOTGBH-UHFFFAOYSA-N
XLogP3.89
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[6-(dimethylamino)-3-pyridinyl]amino]methyl]-6-methoxyphenol
CID 43690589
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382
2-[(2-chloro-5-methylanilino)methyl]-6-methoxyphenol
CID 103880785
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
2-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-6-methoxyphenol
CID 133469932
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 122157326

Frequently Asked Questions

What is the IUPAC name of 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol (CID 24798894) is 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol is COc1cccc(CNc2cccc3cc4c(cc23)OCO4)c1O.
What is the InChIKey of 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol?
The InChIKey is LSVWCEGRGOTGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-16-7-3-5-13(19(16)21)10-20-15-6-2-4-12-8-17-18(9-14(12)15)24-11-23-17/h2-9,20-21H,10-11H2,1H3.
What are the key properties of 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol?
2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol has a molecular weight of 323.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol is sourced from PubChem (CID 24798894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).