1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol

C11H16N2O2 — CID 106667572

IUPAC1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol
SMILESCc1c(N)cccc1N1CC(O)C(O)C1
InChIInChI=1S/C11H16N2O2/c1-7-8(12)3-2-4-9(7)13-5-10(14)11(15)6-13/h2-4,10-11,14-15H,5-6,12H2,1H3
InChIKeyHEXAHIYFGOYAGN-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.12
Rot. Bonds1

About 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol

1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol (PubChem CID 106667572) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol
PubChem CID106667572
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol
SMILESCc1c(N)cccc1N1CC(O)C(O)C1
InChIInChI=1S/C11H16N2O2/c1-7-8(12)3-2-4-9(7)13-5-10(14)11(15)6-13/h2-4,10-11,14-15H,5-6,12H2,1H3
InChIKeyHEXAHIYFGOYAGN-UHFFFAOYSA-N
XLogP0.12
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.12
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

1-(3-amino-2-methylphenyl)-3-methylazetidin-3-ol
CID 130905487
2-methyl-3-(3-methylpiperidin-1-yl)aniline
CID 63076229
3-(4-cyclopropylpiperazin-1-yl)-2-methylaniline
CID 55147181
2-methyl-3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 55159356
2-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 63075904
(3R,4R)-1-(2-aminophenyl)-4-methoxypyrrolidin-3-ol
CID 129359591
3-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methylaniline
CID 145076061
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline
CID 63061360
2-amino-3-(3,4-dihydroxypyrrolidin-1-yl)benzamide
CID 106673191
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
1-(3-chloro-2-methylphenyl)azetidin-3-amine
CID 117002816
2-methyl-3-(1,2,4-triazol-4-yl)aniline
CID 54845249

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol?
The IUPAC name of 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol (CID 106667572) is 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol is Cc1c(N)cccc1N1CC(O)C(O)C1.
What is the InChIKey of 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol?
The InChIKey is HEXAHIYFGOYAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7-8(12)3-2-4-9(7)13-5-10(14)11(15)6-13/h2-4,10-11,14-15H,5-6,12H2,1H3.
What are the key properties of 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol?
1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol has a molecular weight of 208.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 106667572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).