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

C12H14ClIN2O — CID 119632203

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
SMILESNCC1CCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H14ClIN2O/c13-11-6-8(14)3-4-10(11)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7,15H2
InChIKeyJDJNEGZVZBPSKN-UHFFFAOYSA-N
MW364.61 g/mol
LogP2.51
Rot. Bonds2

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

[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone (PubChem CID 119632203) has the molecular formula C12H14ClIN2O and a molecular weight of 364.61 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
PubChem CID119632203
Molecular FormulaC12H14ClIN2O
Molecular Weight364.61 g/mol
Exact Mass363.98
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
SMILESNCC1CCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H14ClIN2O/c13-11-6-8(14)3-4-10(11)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7,15H2
InChIKeyJDJNEGZVZBPSKN-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.51
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
CID 119649835
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[2-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 81482675
[2-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone;dihydrochloride
CID 119632894
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone
CID 119435609
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 113265487
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
(3-aminopiperidin-1-yl)-(2-chloro-4-iodophenyl)methanone;hydrochloride
CID 119378772

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone (CID 119632203) is [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone is NCC1CCCN1C(=O)c1ccc(I)cc1Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The InChIKey is JDJNEGZVZBPSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O/c13-11-6-8(14)3-4-10(11)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7,15H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone has a molecular weight of 364.61 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone is sourced from PubChem (CID 119632203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).