4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol

C11H18N2O2 — CID 115318850

IUPAC4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol
SMILESCN(CCCN)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H18N2O2/c1-13(6-2-5-12)8-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,2,5-6,8,12H2,1H3
InChIKeyBGOILHHVVJQQQZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.88
Rot. Bonds5

About 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol

4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol (PubChem CID 115318850) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol
PubChem CID115318850
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol
SMILESCN(CCCN)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H18N2O2/c1-13(6-2-5-12)8-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,2,5-6,8,12H2,1H3
InChIKeyBGOILHHVVJQQQZ-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-aminoethyl(methyl)amino]methyl]benzene-1,2-diol
CID 62682581
4-[[3-aminopropyl(methyl)amino]methyl]-2-ethoxyphenol
CID 113285683
2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
CID 115318694
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
2-bromo-4-[[3-methoxypropyl(methyl)amino]methyl]phenol
CID 82979793
N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 61415517
N'-methyl-N'-[(3-methylphenyl)methyl]hexane-1,6-diamine
CID 61411443
N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide
CID 113199070
N'-methyl-N'-[(4-propoxyphenyl)methyl]propane-1,3-diamine
CID 113285685
2-chloro-4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 82981146
2-chloro-4-[[2-[(3,4-dichlorophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 142099000
CID 159860777
CID 159860777

Frequently Asked Questions

What is the IUPAC name of 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol (CID 115318850) is 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol is CN(CCCN)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol?
The InChIKey is BGOILHHVVJQQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-13(6-2-5-12)8-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,2,5-6,8,12H2,1H3.
What are the key properties of 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol?
4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol has a molecular weight of 210.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 115318850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).