4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol

C13H20N2O3 — CID 113357812

IUPAC4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
SMILESCN1CCCC1CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C13H20N2O3/c1-15-6-2-3-10(15)8-14-7-9-4-5-11(16)13(18)12(9)17/h4-5,10,14,16-18H,2-3,6-8H2,1H3
InChIKeyLCQSILXOKORJSA-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.99
Rot. Bonds4

About 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol

4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol (PubChem CID 113357812) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
PubChem CID113357812
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
SMILESCN1CCCC1CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C13H20N2O3/c1-15-6-2-3-10(15)8-14-7-9-4-5-11(16)13(18)12(9)17/h4-5,10,14,16-18H,2-3,6-8H2,1H3
InChIKeyLCQSILXOKORJSA-UHFFFAOYSA-N
XLogP0.99
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol 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

5-methoxy-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 113229747
2-fluoro-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 106023968
N-[(2-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103844959
2,6-dimethyl-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 113227167
N-[(2-cyclopropylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103739294
N-[(2-chloro-4-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 106862534
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 114138263
N-[(5-bromoquinolin-8-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103943748
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106019409
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 114075414
2,6-dibromo-4-[[(1-methylpiperidin-2-yl)methylamino]methyl]phenol
CID 107740729
N-[(2-methoxy-5-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227161

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol (CID 113357812) is 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol is CN1CCCC1CNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The InChIKey is LCQSILXOKORJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15-6-2-3-10(15)8-14-7-9-4-5-11(16)13(18)12(9)17/h4-5,10,14,16-18H,2-3,6-8H2,1H3.
What are the key properties of 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol has a molecular weight of 252.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 113357812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).