1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol

C13H20N2O3 — CID 106667631

IUPAC1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
SMILESCCCOc1cc(N)cc(N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H20N2O3/c1-2-3-18-11-5-9(14)4-10(6-11)15-7-12(16)13(17)8-15/h4-6,12-13,16-17H,2-3,7-8,14H2,1H3
InChIKeyFWCYVIOHITVLLE-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.60
Rot. Bonds4

About 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol

1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol (PubChem CID 106667631) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
PubChem CID106667631
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
SMILESCCCOc1cc(N)cc(N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H20N2O3/c1-2-3-18-11-5-9(14)4-10(6-11)15-7-12(16)13(17)8-15/h4-6,12-13,16-17H,2-3,7-8,14H2,1H3
InChIKeyFWCYVIOHITVLLE-UHFFFAOYSA-N
XLogP0.60
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
[1-(3-amino-5-propoxyphenyl)piperidin-3-yl]methanol
CID 80731187
3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
CID 80739514
1-(3-amino-5-propoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 80730032
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
CID 80740038
3-(4-methylazepan-1-yl)-5-propoxyaniline
CID 80735346
3-(3-methoxy-4-methylpiperidin-1-yl)-5-propoxyaniline
CID 102955686
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
CID 80739834
3-ethoxy-5-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543034

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol?
The IUPAC name of 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol (CID 106667631) is 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol is CCCOc1cc(N)cc(N2CC(O)C(O)C2)c1.
What is the InChIKey of 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol?
The InChIKey is FWCYVIOHITVLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-18-11-5-9(14)4-10(6-11)15-7-12(16)13(17)8-15/h4-6,12-13,16-17H,2-3,7-8,14H2,1H3.
What are the key properties of 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol?
1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol has a molecular weight of 252.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 106667631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).