2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C16H24N2O3 — CID 115615270

IUPAC2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cccc(CNC(C)C(=O)N2CCCC2)c1O
InChIInChI=1S/C16H24N2O3/c1-3-21-14-8-6-7-13(15(14)19)11-17-12(2)16(20)18-9-4-5-10-18/h6-8,12,17,19H,3-5,9-11H2,1-2H3
InChIKeyBARPMMCDPSKMQR-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.89
Rot. Bonds6

About 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115615270) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115615270
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cccc(CNC(C)C(=O)N2CCCC2)c1O
InChIInChI=1S/C16H24N2O3/c1-3-21-14-8-6-7-13(15(14)19)11-17-12(2)16(20)18-9-4-5-10-18/h6-8,12,17,19H,3-5,9-11H2,1-2H3
InChIKeyBARPMMCDPSKMQR-UHFFFAOYSA-N
XLogP1.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115591500
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240
2-ethoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 78916438
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
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-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
CID 82364615

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115615270) is 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CCOc1cccc(CNC(C)C(=O)N2CCCC2)c1O.
What is the InChIKey of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BARPMMCDPSKMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-14-8-6-7-13(15(14)19)11-17-12(2)16(20)18-9-4-5-10-18/h6-8,12,17,19H,3-5,9-11H2,1-2H3.
What are the key properties of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).