[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone

C13H18N2O3 — CID 107706427

IUPAC[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESNCCC1CCN(C(=O)c2cc(O)cc(O)c2)C1
InChIInChI=1S/C13H18N2O3/c14-3-1-9-2-4-15(8-9)13(18)10-5-11(16)7-12(17)6-10/h5-7,9,16-17H,1-4,8,14H2
InChIKeyNPEXHKOADVJPRP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.91
Rot. Bonds3

About [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone

[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone (PubChem CID 107706427) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
PubChem CID107706427
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESNCCC1CCN(C(=O)c2cc(O)cc(O)c2)C1
InChIInChI=1S/C13H18N2O3/c14-3-1-9-2-4-15(8-9)13(18)10-5-11(16)7-12(17)6-10/h5-7,9,16-17H,1-4,8,14H2
InChIKeyNPEXHKOADVJPRP-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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705169
[3-(2-aminoethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 63766901
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
[3-(2-aminoethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922928
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
[3-(2-aminoethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 114802166
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705273
[3-(2-aminoethyl)pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114802128
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
(4-bromo-3-methylpiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107706197

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone (CID 107706427) is [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone is NCCC1CCN(C(=O)c2cc(O)cc(O)c2)C1.
What is the InChIKey of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone?
The InChIKey is NPEXHKOADVJPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-3-1-9-2-4-15(8-9)13(18)10-5-11(16)7-12(17)6-10/h5-7,9,16-17H,1-4,8,14H2.
What are the key properties of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone?
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3,5-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]-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 107706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).