[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone

C13H18N2O3 — CID 114802128

IUPAC[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESNCCC1CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C13H18N2O3/c14-6-4-9-5-7-15(8-9)13(18)10-2-1-3-11(16)12(10)17/h1-3,9,16-17H,4-8,14H2
InChIKeyJXPNYAVDMPLMCW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.91
Rot. Bonds3

About [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone

[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 114802128) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID114802128
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESNCCC1CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C13H18N2O3/c14-6-4-9-5-7-15(8-9)13(18)10-2-1-3-11(16)12(10)17/h1-3,9,16-17H,4-8,14H2
InChIKeyJXPNYAVDMPLMCW-UHFFFAOYSA-N
XLogP0.91
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114802012
[3-(2-aminoethyl)pyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 114802065
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107706427
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345040
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone (CID 114802128) is [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone is NCCC1CCN(C(=O)c2cccc(O)c2O)C1.
What is the InChIKey of [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is JXPNYAVDMPLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-6-4-9-5-7-15(8-9)13(18)10-2-1-3-11(16)12(10)17/h1-3,9,16-17H,4-8,14H2.
What are the key properties of [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114802128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).