3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C15H22N2O3 — CID 28654881

IUPAC3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(O)c(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H22N2O3/c1-20-13-4-5-14(18)12(10-13)11-16-7-6-15(19)17-8-2-3-9-17/h4-5,10,16,18H,2-3,6-9,11H2,1H3
InChIKeyJXIRJJTZBFXWOM-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.50
Rot. Bonds6

About 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 28654881) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID28654881
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(O)c(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H22N2O3/c1-20-13-4-5-14(18)12(10-13)11-16-7-6-15(19)17-8-2-3-9-17/h4-5,10,16,18H,2-3,6-9,11H2,1H3
InChIKeyJXIRJJTZBFXWOM-UHFFFAOYSA-N
XLogP1.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
3-[(2-hydroxy-4-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115603112
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
2-[(2-ethoxyethylamino)methyl]-4-methoxyphenol
CID 43590666
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115900760
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
4-methoxy-2-[(2-phenylethylamino)methyl]phenol
CID 28615660
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 28654881) is 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(O)c(CNCCC(=O)N2CCCC2)c1.
What is the InChIKey of 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JXIRJJTZBFXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-13-4-5-14(18)12(10-13)11-16-7-6-15(19)17-8-2-3-9-17/h4-5,10,16,18H,2-3,6-9,11H2,1H3.
What are the key properties of 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 28654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).