1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C14H18ClFN2O — CID 120804377

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC1(CN)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H18ClFN2O/c1-14(8-17)5-6-18(9-14)13(19)7-10-11(15)3-2-4-12(10)16/h2-4H,5-9,17H2,1H3
InChIKeySQNKIGCWYAGVCE-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.22
Rot. Bonds3

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 120804377) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID120804377
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC1(CN)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H18ClFN2O/c1-14(8-17)5-6-18(9-14)13(19)7-10-11(15)3-2-4-12(10)16/h2-4H,5-9,17H2,1H3
InChIKeySQNKIGCWYAGVCE-UHFFFAOYSA-N
XLogP2.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
[1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771335
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 120773885
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2,6-difluorophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 118398594
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 120804377) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is CC1(CN)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is SQNKIGCWYAGVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-14(8-17)5-6-18(9-14)13(19)7-10-11(15)3-2-4-12(10)16/h2-4H,5-9,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 284.76 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 120804377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).