2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine

C11H18N4O2 — CID 123556977

IUPAC2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=NCNCc1ccc(O)c(O)c1
InChIInChI=1S/C11H18N4O2/c1-15(2)11(12)14-7-13-6-8-3-4-9(16)10(17)5-8/h3-5,13,16-17H,6-7H2,1-2H3,(H2,12,14)
InChIKeyPPGDEXJQTHWYIJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.02
Rot. Bonds4

About 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine

2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine (PubChem CID 123556977) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine
PubChem CID123556977
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=NCNCc1ccc(O)c(O)c1
InChIInChI=1S/C11H18N4O2/c1-15(2)11(12)14-7-13-6-8-3-4-9(16)10(17)5-8/h3-5,13,16-17H,6-7H2,1-2H3,(H2,12,14)
InChIKeyPPGDEXJQTHWYIJ-UHFFFAOYSA-N
XLogP0.02
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine (CID 123556977) is 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine is CN(C)C(N)=NCNCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine?
The InChIKey is PPGDEXJQTHWYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-15(2)11(12)14-7-13-6-8-3-4-9(16)10(17)5-8/h3-5,13,16-17H,6-7H2,1-2H3,(H2,12,14).
What are the key properties of 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine?
2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine has a molecular weight of 238.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 123556977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).