2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid

C17H20N2O2 — CID 79621337

IUPAC2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid
SMILESCC(C)(CNC(c1ccccc1)c1ccncc1)C(=O)O
InChIInChI=1S/C17H20N2O2/c1-17(2,16(20)21)12-19-15(13-6-4-3-5-7-13)14-8-10-18-11-9-14/h3-11,15,19H,12H2,1-2H3,(H,20,21)
InChIKeyFVKOJXQRDQBEID-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.87
Rot. Bonds6

About 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid

2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid (PubChem CID 79621337) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid
PubChem CID79621337
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid
SMILESCC(C)(CNC(c1ccccc1)c1ccncc1)C(=O)O
InChIInChI=1S/C17H20N2O2/c1-17(2,16(20)21)12-19-15(13-6-4-3-5-7-13)14-8-10-18-11-9-14/h3-11,15,19H,12H2,1-2H3,(H,20,21)
InChIKeyFVKOJXQRDQBEID-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 60697579
1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 43608190
(2R)-1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 113357070
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
(1R)-2-[[(R)-phenyl(pyridin-4-yl)methyl]amino]-1-pyridin-4-ylethanol
CID 99852293
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
1-methyl-3-[phenyl(pyridin-4-yl)methyl]urea;hydrochloride
CID 24847582
2,2-dimethyl-3-(2-phenylpropylamino)propanoic acid
CID 104591356
2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 115974879
3-(4-tert-butylphenyl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 60592502
2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
CID 116953706
2-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125155588

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid (CID 79621337) is 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid is CC(C)(CNC(c1ccccc1)c1ccncc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid?
The InChIKey is FVKOJXQRDQBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,16(20)21)12-19-15(13-6-4-3-5-7-13)14-8-10-18-11-9-14/h3-11,15,19H,12H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid?
2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 79621337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).