1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide

C14H19F2N3O — CID 106317750

IUPAC1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(CN)c(F)c2F)C1
InChIInChI=1S/C14H19F2N3O/c1-14(13(20)18-2)5-6-19(8-14)10-4-3-9(7-17)11(15)12(10)16/h3-4H,5-8,17H2,1-2H3,(H,18,20)
InChIKeyXJGWATMJTNEDMI-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.39
Rot. Bonds3

About 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106317750) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106317750
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(CN)c(F)c2F)C1
InChIInChI=1S/C14H19F2N3O/c1-14(13(20)18-2)5-6-19(8-14)10-4-3-9(7-17)11(15)12(10)16/h3-4H,5-8,17H2,1-2H3,(H,18,20)
InChIKeyXJGWATMJTNEDMI-UHFFFAOYSA-N
XLogP1.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol
CID 114017621
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317727
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086
3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106321390
1-(6-amino-2,3-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317572
[4-(4,4-diethylpiperidin-1-yl)-2,3-difluorophenyl]methanamine
CID 107932928
1-[4-(aminomethyl)-6-methylpyrimidin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317751
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318501
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
1-(4-amino-5-carbamoyl-2-fluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321402
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106317750) is 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc(CN)c(F)c2F)C1.
What is the InChIKey of 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is XJGWATMJTNEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-14(13(20)18-2)5-6-19(8-14)10-4-3-9(7-17)11(15)12(10)16/h3-4H,5-8,17H2,1-2H3,(H,18,20).
What are the key properties of 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 283.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2,3-difluorophenyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106317750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).