2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 104824862

IUPAC2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC(C)C1CCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C15H22N2O2/c1-10(2)11-6-7-17(8-11)9-12-4-3-5-13(16)14(12)15(18)19/h3-5,10-11H,6-9,16H2,1-2H3,(H,18,19)
InChIKeyRAOLXQWGLYRSSH-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds4

About 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid

2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 104824862) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID104824862
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC(C)C1CCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C15H22N2O2/c1-10(2)11-6-7-17(8-11)9-12-4-3-5-13(16)14(12)15(18)19/h3-5,10-11H,6-9,16H2,1-2H3,(H,18,19)
InChIKeyRAOLXQWGLYRSSH-UHFFFAOYSA-N
XLogP2.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
CID 103505252
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-fluoro-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417882
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
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-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 104824818
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 104824487

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 104824862) is 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid is CC(C)C1CCN(Cc2cccc(N)c2C(=O)O)C1.
What is the InChIKey of 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is RAOLXQWGLYRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)11-6-7-17(8-11)9-12-4-3-5-13(16)14(12)15(18)19/h3-5,10-11H,6-9,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).