[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

C13H17IN2O2 — CID 107732213

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(I)ccc2O)C1
InChIInChI=1S/C13H17IN2O2/c1-8(15)9-4-5-16(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,17H,4-5,7,15H2,1H3
InChIKeyQIIIQKVFQQXKCU-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.81
Rot. Bonds2

About [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (PubChem CID 107732213) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
PubChem CID107732213
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(I)ccc2O)C1
InChIInChI=1S/C13H17IN2O2/c1-8(15)9-4-5-16(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,17H,4-5,7,15H2,1H3
InChIKeyQIIIQKVFQQXKCU-UHFFFAOYSA-N
XLogP1.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-5-iodophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113254113
[(3S)-3-aminopyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732190
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
CID 113254875
(2-hydroxy-5-methoxyphenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697873
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 103946512
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 112630543

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (CID 107732213) is [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is CC(N)C1CCN(C(=O)c2cc(I)ccc2O)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The InChIKey is QIIIQKVFQQXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-8(15)9-4-5-16(7-9)13(18)11-6-10(14)2-3-12(11)17/h2-3,6,8-9,17H,4-5,7,15H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone has a molecular weight of 360.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is sourced from PubChem (CID 107732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).