2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

C13H17IN2O — CID 62063801

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESNCC1CCN(CC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H17IN2O/c14-12-3-1-11(2-4-12)13(17)9-16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2
InChIKeyLEAQVOUOEJVQKM-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.75
Rot. Bonds4

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (PubChem CID 62063801) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
PubChem CID62063801
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESNCC1CCN(CC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H17IN2O/c14-12-3-1-11(2-4-12)13(17)9-16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2
InChIKeyLEAQVOUOEJVQKM-UHFFFAOYSA-N
XLogP1.75
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 62941898
2-(4-ethylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 61421640
2-(3-hydroxy-4-methylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 102960303
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 112626508
2-(3,4-dimethylpyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 79188459
2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanone
CID 129394491
2-(3-aminopyrrolidin-1-yl)-1-(4-ethylphenyl)ethanone
CID 55029859
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 62063106
1-(4-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421828
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
1-(4-ethoxyphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114798437

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (CID 62063801) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is NCC1CCN(CC(=O)c2ccc(I)cc2)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The InChIKey is LEAQVOUOEJVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c14-12-3-1-11(2-4-12)13(17)9-16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone has a molecular weight of 344.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 62063801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).