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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 82974216
2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 104824487
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
3-amino-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzamide
CID 112579335
1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464661
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669

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).