3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid

C22H28N2O2 — CID 134601371

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
SMILESCNc1ccc(C(c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C22H28N2O2/c1-13-17(10-11-18(24-4)20(13)23)19(22(2,3)21(25)26)16-9-8-14-6-5-7-15(14)12-16/h8-12,19,24H,5-7,23H2,1-4H3,(H,25,26)
InChIKeyORVQJDZNTZLEHF-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.35
Rot. Bonds5

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 134601371) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
PubChem CID134601371
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
SMILESCNc1ccc(C(c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C22H28N2O2/c1-13-17(10-11-18(24-4)20(13)23)19(22(2,3)21(25)26)16-9-8-14-6-5-7-15(14)12-16/h8-12,19,24H,5-7,23H2,1-4H3,(H,25,26)
InChIKeyORVQJDZNTZLEHF-UHFFFAOYSA-N
XLogP4.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid (CID 134601371) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid is CNc1ccc(C(c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ORVQJDZNTZLEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-13-17(10-11-18(24-4)20(13)23)19(22(2,3)21(25)26)16-9-8-14-6-5-7-15(14)12-16/h8-12,19,24H,5-7,23H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 352.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 134601371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).