3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid

C22H30N2O2 — CID 122044156

IUPAC3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)CC(C)(C)CNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H30N2O2/c1-22(2,17-24(3)15-19-8-5-4-6-9-19)16-23-20-11-7-10-18(14-20)12-13-21(25)26/h4-11,14,23H,12-13,15-17H2,1-3H3,(H,25,26)
InChIKeyFZDUUXNNTBSMCJ-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.27
Rot. Bonds10

About 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid

3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid (PubChem CID 122044156) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid
PubChem CID122044156
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid
SMILESCN(Cc1ccccc1)CC(C)(C)CNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H30N2O2/c1-22(2,17-24(3)15-19-8-5-4-6-9-19)16-23-20-11-7-10-18(14-20)12-13-21(25)26/h4-11,14,23H,12-13,15-17H2,1-3H3,(H,25,26)
InChIKeyFZDUUXNNTBSMCJ-UHFFFAOYSA-N
XLogP4.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid (CID 122044156) is 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid is CN(Cc1ccccc1)CC(C)(C)CNc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid?
The InChIKey is FZDUUXNNTBSMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-22(2,17-24(3)15-19-8-5-4-6-9-19)16-23-20-11-7-10-18(14-20)12-13-21(25)26/h4-11,14,23H,12-13,15-17H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid?
3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).