2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol

C17H22N2O4 — CID 59194594

IUPAC2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol
SMILESCOc1c(Cc2cc(C)c(O)c(N)c2OC)cc(C)c(O)c1N
InChIInChI=1S/C17H22N2O4/c1-8-5-10(16(22-3)12(18)14(8)20)7-11-6-9(2)15(21)13(19)17(11)23-4/h5-6,20-21H,7,18-19H2,1-4H3
InChIKeyVGKRLVRXVBWZRU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.49
Rot. Bonds4

About 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol

2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol (PubChem CID 59194594) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol.

Molecular Properties

Compound Name2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol
PubChem CID59194594
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol
SMILESCOc1c(Cc2cc(C)c(O)c(N)c2OC)cc(C)c(O)c1N
InChIInChI=1S/C17H22N2O4/c1-8-5-10(16(22-3)12(18)14(8)20)7-11-6-9(2)15(21)13(19)17(11)23-4/h5-6,20-21H,7,18-19H2,1-4H3
InChIKeyVGKRLVRXVBWZRU-UHFFFAOYSA-N
XLogP2.49
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(3-amino-4-hydroxy-2,5-dimethoxyphenyl)methyl]-3,6-dimethoxyphenol
CID 59194580
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
2-(3-chloro-4-hydroxy-2-methoxy-5-methylphenyl)acetic acid
CID 84794027
4-(2-amino-2-methylpropyl)-2-methoxy-3,6-dimethylphenol
CID 117320492
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
3-bromo-2-methoxy-4,6-dimethylphenol
CID 84694160
6-amino-2,3-dimethoxy-4-methylphenol
CID 84658981
6-(hydroxymethyl)-3-methoxy-2,4-dimethylphenol
CID 84768719
3-amino-5-(2-hydroxyethyl)-4-methoxy-2-methylphenol
CID 87901219
2-[(4-methoxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 20750468
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564
2-bromo-6-[[hydroxy(methyl)amino]methyl]-3-methoxy-4-methylphenol
CID 84810900

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol?
The IUPAC name of 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol (CID 59194594) is 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol.
What is the SMILES notation for 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol?
The canonical SMILES for 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol is COc1c(Cc2cc(C)c(O)c(N)c2OC)cc(C)c(O)c1N.
What is the InChIKey of 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol?
The InChIKey is VGKRLVRXVBWZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-8-5-10(16(22-3)12(18)14(8)20)7-11-6-9(2)15(21)13(19)17(11)23-4/h5-6,20-21H,7,18-19H2,1-4H3.
What are the key properties of 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol?
2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol has a molecular weight of 318.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-4-hydroxy-2-methoxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenol is sourced from PubChem (CID 59194594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).