1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol

C13H20N2O2 — CID 106670405

IUPAC1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
SMILESCCNCc1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H20N2O2/c1-2-14-7-10-3-5-11(6-4-10)15-8-12(16)13(17)9-15/h3-6,12-14,16-17H,2,7-9H2,1H3
InChIKeyGNDSVIXMZULPEN-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.34
Rot. Bonds4

About 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol

1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol (PubChem CID 106670405) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
PubChem CID106670405
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
SMILESCCNCc1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H20N2O2/c1-2-14-7-10-3-5-11(6-4-10)15-8-12(16)13(17)9-15/h3-6,12-14,16-17H,2,7-9H2,1H3
InChIKeyGNDSVIXMZULPEN-UHFFFAOYSA-N
XLogP0.34
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]ethanamine
CID 93007627
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
1-[4-(ethylaminomethyl)phenyl]-4-methylpiperidin-4-ol
CID 81103568
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
N-[[4-(3-propylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913306
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333
N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913300
7-[4-(ethylaminomethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092125
3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106913259
N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
CID 110823411
1-[4-[(2,2-dimethylpropylamino)methyl]phenyl]piperidin-4-ol
CID 126825509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol (CID 106670405) is 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol is CCNCc1ccc(N2CC(O)C(O)C2)cc1.
What is the InChIKey of 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The InChIKey is GNDSVIXMZULPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-14-7-10-3-5-11(6-4-10)15-8-12(16)13(17)9-15/h3-6,12-14,16-17H,2,7-9H2,1H3.
What are the key properties of 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol?
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol has a molecular weight of 236.31 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106670405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).