(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H17IN2O — CID 55168665

IUPAC(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H17IN2O/c1-15-8-10-6-7-16(9-10)13(17)11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3
InChIKeyYSYGPPYESXOSCE-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.97
Rot. Bonds3

About (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 55168665) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID55168665
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C13H17IN2O/c1-15-8-10-6-7-16(9-10)13(17)11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3
InChIKeyYSYGPPYESXOSCE-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542556
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119538355
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 119539774

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 55168665) is (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(I)cc2)C1.
What is the InChIKey of (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YSYGPPYESXOSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-15-8-10-6-7-16(9-10)13(17)11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3.
What are the key properties of (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 344.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55168665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).