1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C14H18F2N2O — CID 120809329

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCC1(CN)CCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18F2N2O/c1-14(8-17)4-5-18(9-14)13(19)7-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9,17H2,1H3
InChIKeySSCHWNXTZYBPRT-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.70
Rot. Bonds3

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 120809329) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID120809329
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCC1(CN)CCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H18F2N2O/c1-14(8-17)4-5-18(9-14)13(19)7-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9,17H2,1H3
InChIKeySSCHWNXTZYBPRT-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
2-[2-(3,4-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45205435
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 120809329) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone is CC1(CN)CCN(C(=O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is SSCHWNXTZYBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-14(8-17)4-5-18(9-14)13(19)7-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 268.31 g/mol, XLogP of 1.70, 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-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 120809329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).