1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide

C14H21N3O — CID 62135010

IUPAC1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCNCc1ccc(N2CCCC2C(N)=O)cc1C
InChIInChI=1S/C14H21N3O/c1-10-8-12(6-5-11(10)9-16-2)17-7-3-4-13(17)14(15)18/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,15,18)
InChIKeyXBNHBIQLUKOMID-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.17
Rot. Bonds4

About 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide

1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 62135010) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID62135010
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCNCc1ccc(N2CCCC2C(N)=O)cc1C
InChIInChI=1S/C14H21N3O/c1-10-8-12(6-5-11(10)9-16-2)17-7-3-4-13(17)14(15)18/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,15,18)
InChIKeyXBNHBIQLUKOMID-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(hydroxymethyl)-3-methylphenyl]piperidine-2-carboxamide
CID 55039017
1-[4-(hydroxymethyl)-3-methylphenyl]-N-methylpyrrolidine-2-carboxamide
CID 62135549
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidine-2-carboxamide
CID 113295375
4-[4-(hydroxymethyl)-3-methylphenyl]morpholine-3-carboxamide
CID 83096488
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 82751076
1-[4-[(propan-2-ylamino)methyl]phenyl]pyrrolidine-2-carboxamide
CID 43281472
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
1-(4-fluoro-3-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 86258443
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670433

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide (CID 62135010) is 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide is CNCc1ccc(N2CCCC2C(N)=O)cc1C.
What is the InChIKey of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XBNHBIQLUKOMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-8-12(6-5-11(10)9-16-2)17-7-3-4-13(17)14(15)18/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,15,18).
What are the key properties of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide?
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 62135010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).