2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid

C15H23N3O2 — CID 104824818

IUPAC2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(N)c2C(=O)O)CC1N(C)C
InChIInChI=1S/C15H23N3O2/c1-10-7-18(9-13(10)17(2)3)8-11-5-4-6-12(16)14(11)15(19)20/h4-6,10,13H,7-9,16H2,1-3H3,(H,19,20)
InChIKeyNDXKFNHYKWIJEC-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.35
Rot. Bonds4

About 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid

2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 104824818) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID104824818
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(N)c2C(=O)O)CC1N(C)C
InChIInChI=1S/C15H23N3O2/c1-10-7-18(9-13(10)17(2)3)8-11-5-4-6-12(16)14(11)15(19)20/h4-6,10,13H,7-9,16H2,1-3H3,(H,19,20)
InChIKeyNDXKFNHYKWIJEC-UHFFFAOYSA-N
XLogP1.35
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-Methylanthranilic acid
CID 151210
2-Methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
CID 54595573
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CID 23366730
3-Pyrrolidin-1-ylphthalic acid
CID 24767971
2-Amino-5-(dimethylamino)benzoic acid
CID 12715794
5-Amino-2-(dimethylamino)benzoic acid
CID 2804692
3-(Butylamino)phthalic acid
CID 24767970
2-Amino-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50989007
5-Amino-2-piperidin-1-yl-benzoic acid
CID 808777
5-Amino-2-pyrrolidin-1-yl-benzoic acid
CID 609825
3-Amino-2-((2-aminoethyl)amino)benzoic acid
CID 2771662
5-[Butyl(methyl)amino]-2-(2-methylpropanamido)benzoic acid
CID 50782727

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid (CID 104824818) is 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid is CC1CN(Cc2cccc(N)c2C(=O)O)CC1N(C)C.
What is the InChIKey of 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is NDXKFNHYKWIJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-7-18(9-13(10)17(2)3)8-11-5-4-6-12(16)14(11)15(19)20/h4-6,10,13H,7-9,16H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid?
2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 104824818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).