2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid

C13H19NO2 — CID 116953706

IUPAC2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-13(2,12(15)16)9-11(14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16)
InChIKeyXJVMHQDQLRYHKL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds5

About 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid

2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid (PubChem CID 116953706) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
PubChem CID116953706
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-13(2,12(15)16)9-11(14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16)
InChIKeyXJVMHQDQLRYHKL-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
CID 116953739
4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953732
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
2,2-dimethyl-4-(methylamino)-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116953757
2,2-dimethyl-3-(2-phenylpropylamino)propanoic acid
CID 104591356
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953738
2-fluoro-N-methyl-1-phenylethanamine
CID 83815397
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid
CID 79621337
2-[2-(methylamino)-2-phenylethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234994
4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300204
N-ethyl-2-[2-(methylamino)-2-phenylethyl]sulfanylacetamide
CID 114234945

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid?
The IUPAC name of 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid (CID 116953706) is 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid is CNC(CC(C)(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid?
The InChIKey is XJVMHQDQLRYHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,12(15)16)9-11(14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid?
2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 116953706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).