[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride

C13H18ClIN2O — CID 119633627

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(I)cccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H17IN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H
InChIKeyDBOPSGLIQUQVFJ-UHFFFAOYSA-N
MW380.66 g/mol
LogP2.58
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride (PubChem CID 119633627) has the molecular formula C13H18ClIN2O and a molecular weight of 380.66 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
PubChem CID119633627
Molecular FormulaC13H18ClIN2O
Molecular Weight380.66 g/mol
Exact Mass380.02
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(I)cccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H17IN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H
InChIKeyDBOPSGLIQUQVFJ-UHFFFAOYSA-N
XLogP2.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 52.58
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-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
CID 119467434
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
(2-ethylpyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55137776
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methylquinolin-8-yl)methanone
CID 124699260
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
[2-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63754345
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 119631123

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride (CID 119633627) is [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride is Cc1c(I)cccc1C(=O)N1CCCC1CN.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride?
The InChIKey is DBOPSGLIQUQVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride has a molecular weight of 380.66 g/mol, XLogP of 2.58, 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]-(3-iodo-2-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119633627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).