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

C13H17ClN2O2 — CID 112690862

IUPAC2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1c(O)cccc1Cl)N1CCCC1
InChIInChI=1S/C13H17ClN2O2/c14-11-4-3-5-12(17)10(11)8-15-9-13(18)16-6-1-2-7-16/h3-5,15,17H,1-2,6-9H2
InChIKeyUUKNMWZIHKQMEU-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.76
Rot. Bonds4

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

2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 112690862) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID112690862
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1c(O)cccc1Cl)N1CCCC1
InChIInChI=1S/C13H17ClN2O2/c14-11-4-3-5-12(17)10(11)8-15-9-13(18)16-6-1-2-7-16/h3-5,15,17H,1-2,6-9H2
InChIKeyUUKNMWZIHKQMEU-UHFFFAOYSA-N
XLogP1.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.76
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

2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-propylacetamide
CID 78959666
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114319012
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
2-[(2,6-dichlorophenyl)methylamino]-N-methylacetamide
CID 43214388
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
3-chloro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzamide
CID 102665002
2-(2-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 110712323
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
2-[(2-chlorophenyl)methylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108997960

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 112690862) is 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1c(O)cccc1Cl)N1CCCC1.
What is the InChIKey of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is UUKNMWZIHKQMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-4-3-5-12(17)10(11)8-15-9-13(18)16-6-1-2-7-16/h3-5,15,17H,1-2,6-9H2.
What are the key properties of 2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 268.74 g/mol, XLogP of 1.76, 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-ylethanone is sourced from PubChem (CID 112690862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).