(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium

C19H24NO5+ — CID 9234050

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)Cc2cc3c(cc2O)OCO3)cc1OC
InChIInChI=1S/C19H23NO5/c1-12-5-16(22-3)17(23-4)6-13(12)9-20(2)10-14-7-18-19(8-15(14)21)25-11-24-18/h5-8,21H,9-11H2,1-4H3/p+1
InChIKeyHMPFNHFXWRQTIT-UHFFFAOYSA-O
MW346.40 g/mol
LogP1.66
Rot. Bonds6

About (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium (PubChem CID 9234050) has the molecular formula C19H24NO5+ and a molecular weight of 346.40 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
PubChem CID9234050
Molecular FormulaC19H24NO5+
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)Cc2cc3c(cc2O)OCO3)cc1OC
InChIInChI=1S/C19H23NO5/c1-12-5-16(22-3)17(23-4)6-13(12)9-20(2)10-14-7-18-19(8-15(14)21)25-11-24-18/h5-8,21H,9-11H2,1-4H3/p+1
InChIKeyHMPFNHFXWRQTIT-UHFFFAOYSA-O
XLogP1.66
TPSA61.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium 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

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium
CID 8680481
2-[2-(6-hydroxy-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836632
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551565

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium (CID 9234050) is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)Cc2cc3c(cc2O)OCO3)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium?
The InChIKey is HMPFNHFXWRQTIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NO5/c1-12-5-16(22-3)17(23-4)6-13(12)9-20(2)10-14-7-18-19(8-15(14)21)25-11-24-18/h5-8,21H,9-11H2,1-4H3/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium has a molecular weight of 346.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium is sourced from PubChem (CID 9234050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).