(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16ClIN2O — CID 119649835

IUPAC(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C13H16ClIN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyRANDCRRHZBAKSD-UHFFFAOYSA-N
MW378.64 g/mol
LogP2.77
Rot. Bonds3

About (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119649835) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119649835
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C13H16ClIN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyRANDCRRHZBAKSD-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 52.77
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

(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
CID 119632203
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503
(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651989
(3-chloro-4-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 66483205
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 103209404
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650488
(2-chloro-4-iodophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489697

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119649835) is (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(I)cc1Cl.
What is the InChIKey of (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RANDCRRHZBAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3.
What are the key properties of (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 378.64 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119649835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).