1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol

C12H18N2O2 — CID 106667852

IUPAC1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol
SMILESCC(c1cccc(N)c1)N1CC(O)C(O)C1
InChIInChI=1S/C12H18N2O2/c1-8(9-3-2-4-10(13)5-9)14-6-11(15)12(16)7-14/h2-5,8,11-12,15-16H,6-7,13H2,1H3
InChIKeyWYOFSZZEJIXVHG-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.37
Rot. Bonds2

About 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol

1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol (PubChem CID 106667852) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol
PubChem CID106667852
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol
SMILESCC(c1cccc(N)c1)N1CC(O)C(O)C1
InChIInChI=1S/C12H18N2O2/c1-8(9-3-2-4-10(13)5-9)14-6-11(15)12(16)7-14/h2-5,8,11-12,15-16H,6-7,13H2,1H3
InChIKeyWYOFSZZEJIXVHG-UHFFFAOYSA-N
XLogP0.37
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-((4-octylphenylamino)methyl)pyrrolidin-3-ol
CID 45255202
1-((3-Aminophenyl)methyl)piperidin-4-ol
CID 20121155
1,2-Propanediol, 3-(p-toluidino)-
CID 206126
(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol
CID 118986934
1,2-Propanediol, 3-(ethyl(3-methylphenyl)amino)-
CID 101557
1-[2-(Aminomethyl)phenyl]pyrrolidin-3-ol
CID 53408245
1-[(3-Aminophenyl)methyl]pyrrolidin-3-ol
CID 62942418
3-m-Toluidinopropane-1,2-diol
CID 3016394
3-(2,3-Dihydroindol-1-yl)propane-1,2-diol
CID 2827485
1-Propanol, 2,2'-((3-methylphenyl)imino)bis-
CID 107079
1-[4-Amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
(3S)-1-((3-nitrophenyl)methyl)pyrrolidin-3-ol
CID 64115346

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol (CID 106667852) is 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol is CC(c1cccc(N)c1)N1CC(O)C(O)C1.
What is the InChIKey of 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol?
The InChIKey is WYOFSZZEJIXVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(9-3-2-4-10(13)5-9)14-6-11(15)12(16)7-14/h2-5,8,11-12,15-16H,6-7,13H2,1H3.
What are the key properties of 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol?
1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol has a molecular weight of 222.29 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106667852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).