2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H20N2O2 — CID 107210059

IUPAC2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC[C@H]1CO)c1cccc(N)c1
InChIInChI=1S/C14H20N2O2/c1-10(11-4-2-5-12(15)8-11)14(18)16-7-3-6-13(16)9-17/h2,4-5,8,10,13,17H,3,6-7,9,15H2,1H3/t10?,13-/m0/s1
InChIKeyFREABQQKPRLVTG-HQVZTVAUSA-N
MW248.33 g/mol
LogP1.36
Rot. Bonds3

About 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 107210059) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID107210059
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC[C@H]1CO)c1cccc(N)c1
InChIInChI=1S/C14H20N2O2/c1-10(11-4-2-5-12(15)8-11)14(18)16-7-3-6-13(16)9-17/h2,4-5,8,10,13,17H,3,6-7,9,15H2,1H3/t10?,13-/m0/s1
InChIKeyFREABQQKPRLVTG-HQVZTVAUSA-N
XLogP1.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 99634273
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
1-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 62264924
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
2-(3-aminophenyl)-1-(2-ethyl-5-methylpyrrolidin-1-yl)propan-1-one
CID 106591734

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 107210059) is 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CCC[C@H]1CO)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is FREABQQKPRLVTG-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(11-4-2-5-12(15)8-11)14(18)16-7-3-6-13(16)9-17/h2,4-5,8,10,13,17H,3,6-7,9,15H2,1H3/t10?,13-/m0/s1.
What are the key properties of 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 107210059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).