2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride

C16H24Cl2FN3O — CID 120773885

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H23ClFN3O.ClH/c1-16(10-19)6-7-21(11-16)9-15(22)20(2)8-12-13(17)4-3-5-14(12)18;/h3-5H,6-11,19H2,1-2H3;1H
InChIKeyISADHECEQZHEBG-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.53
Rot. Bonds5

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride (PubChem CID 120773885) has the molecular formula C16H24Cl2FN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
PubChem CID120773885
Molecular FormulaC16H24Cl2FN3O
Molecular Weight364.29 g/mol
Exact Mass363.13
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H23ClFN3O.ClH/c1-16(10-19)6-7-21(11-16)9-15(22)20(2)8-12-13(17)4-3-5-14(12)18;/h3-5H,6-11,19H2,1-2H3;1H
InChIKeyISADHECEQZHEBG-UHFFFAOYSA-N
XLogP2.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 120773926
[1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771335
N-[(2-chloro-6-fluorophenyl)methyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
CID 55461829
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 120773429
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
[1-[(2,6-dichlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771962
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 55739343
2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31692312
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919099
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide
CID 46490768
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 120772056
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride (CID 120773885) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride is CN(Cc1c(F)cccc1Cl)C(=O)CN1CCC(C)(CN)C1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride?
The InChIKey is ISADHECEQZHEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O.ClH/c1-16(10-19)6-7-21(11-16)9-15(22)20(2)8-12-13(17)4-3-5-14(12)18;/h3-5H,6-11,19H2,1-2H3;1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride has a molecular weight of 364.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 120773885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).