1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one

C14H20N2O4 — CID 107731003

IUPAC1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
SMILESCC(NCc1ccc(O)c(O)c1O)C(=O)N1CCCC1
InChIInChI=1S/C14H20N2O4/c1-9(14(20)16-6-2-3-7-16)15-8-10-4-5-11(17)13(19)12(10)18/h4-5,9,15,17-19H,2-3,6-8H2,1H3
InChIKeyKLANKRFNXYUFET-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.90
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one

1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one (PubChem CID 107731003) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
PubChem CID107731003
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
SMILESCC(NCc1ccc(O)c(O)c1O)C(=O)N1CCCC1
InChIInChI=1S/C14H20N2O4/c1-9(14(20)16-6-2-3-7-16)15-8-10-4-5-11(17)13(19)12(10)18/h4-5,9,15,17-19H,2-3,6-8H2,1H3
InChIKeyKLANKRFNXYUFET-UHFFFAOYSA-N
XLogP0.90
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.90
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 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one 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

2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
2-[(2,4-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62050086
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2-[(2-chloro-4-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 106863116
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240
2-[(4-bromo-2-chlorophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115652632
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one (CID 107731003) is 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one is CC(NCc1ccc(O)c(O)c1O)C(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one?
The InChIKey is KLANKRFNXYUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(14(20)16-6-2-3-7-16)15-8-10-4-5-11(17)13(19)12(10)18/h4-5,9,15,17-19H,2-3,6-8H2,1H3.
What are the key properties of 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one?
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one has a molecular weight of 280.32 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one is sourced from PubChem (CID 107731003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).