2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H19ClN2O2 — CID 115625678

IUPAC2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1c(O)cccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-10(14(19)17-7-2-3-8-17)16-9-11-12(15)5-4-6-13(11)18/h4-6,10,16,18H,2-3,7-9H2,1H3
InChIKeyXTFQPPXLUJVGJE-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115625678) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115625678
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1c(O)cccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-10(14(19)17-7-2-3-8-17)16-9-11-12(15)5-4-6-13(11)18/h4-6,10,16,18H,2-3,7-9H2,1H3
InChIKeyXTFQPPXLUJVGJE-UHFFFAOYSA-N
XLogP2.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112690862
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003
2-[(2-chloro-4-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 106863116
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115625678) is 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CC(NCc1c(O)cccc1Cl)C(=O)N1CCCC1.
What is the InChIKey of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XTFQPPXLUJVGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(14(19)17-7-2-3-8-17)16-9-11-12(15)5-4-6-13(11)18/h4-6,10,16,18H,2-3,7-9H2,1H3.
What are the key properties of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 282.77 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115625678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).