(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16ClIN2O — CID 119651989

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

About (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119651989) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119651989
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Cl)c(I)c1
InChIInChI=1S/C13H16ClIN2O/c1-16-8-10-3-2-6-17(10)13(18)9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyFEKPZEAMOCJABI-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

(3-chloro-4-iodophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 103209404
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119650923
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
[2-(methylaminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 115316307
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119651989) is (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(Cl)c(I)c1.
What is the InChIKey of (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FEKPZEAMOCJABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O/c1-16-8-10-3-2-6-17(10)13(18)9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3.
What are the key properties of (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-chloro-3-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 (4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119651989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).