2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid

C17H17NO4 — CID 84750415

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C17H17NO4/c1-11-4-2-3-5-13(11)16(17(19)20)18-9-12-6-7-14-15(8-12)22-10-21-14/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyAFMGXCSUGVHXGF-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.64
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid

2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid (PubChem CID 84750415) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
PubChem CID84750415
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C17H17NO4/c1-11-4-2-3-5-13(11)16(17(19)20)18-9-12-6-7-14-15(8-12)22-10-21-14/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyAFMGXCSUGVHXGF-UHFFFAOYSA-N
XLogP2.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-2-phenylacetamide
CID 18097364
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 17401729
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 2412890
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid (CID 84750415) is 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(NCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid?
The InChIKey is AFMGXCSUGVHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-4-2-3-5-13(11)16(17(19)20)18-9-12-6-7-14-15(8-12)22-10-21-14/h2-8,16,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid?
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid has a molecular weight of 299.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 84750415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).