1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride

C14H19Cl2FN2O2 — CID 120806708

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2ccc(F)cc2Cl)C1.Cl
InChIInChI=1S/C14H18ClFN2O2.ClH/c1-14(8-17)4-5-18(9-14)13(19)7-20-12-3-2-10(16)6-11(12)15;/h2-3,6H,4-5,7-9,17H2,1H3;1H
InChIKeyJFBJAONHLUWCBE-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride (PubChem CID 120806708) has the molecular formula C14H19Cl2FN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
PubChem CID120806708
Molecular FormulaC14H19Cl2FN2O2
Molecular Weight337.22 g/mol
Exact Mass336.08
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2ccc(F)cc2Cl)C1.Cl
InChIInChI=1S/C14H18ClFN2O2.ClH/c1-14(8-17)4-5-18(9-14)13(19)7-20-12-3-2-10(16)6-11(12)15;/h2-3,6H,4-5,7-9,17H2,1H3;1H
InChIKeyJFBJAONHLUWCBE-UHFFFAOYSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120967322
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 120810336
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride (CID 120806708) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride is CC1(CN)CCN(C(=O)COc2ccc(F)cc2Cl)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The InChIKey is JFBJAONHLUWCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2.ClH/c1-14(8-17)4-5-18(9-14)13(19)7-20-12-3-2-10(16)6-11(12)15;/h2-3,6H,4-5,7-9,17H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride has a molecular weight of 337.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120806708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).