2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid

C12H17NO2 — CID 116953387

IUPAC2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid
SMILESCNC(c1cccc(C)c1)C(C)C(=O)O
InChIInChI=1S/C12H17NO2/c1-8-5-4-6-10(7-8)11(13-3)9(2)12(14)15/h4-7,9,11,13H,1-3H3,(H,14,15)
InChIKeyWQXBTYWYCKRIIN-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid

2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid (PubChem CID 116953387) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid
PubChem CID116953387
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid
SMILESCNC(c1cccc(C)c1)C(C)C(=O)O
InChIInChI=1S/C12H17NO2/c1-8-5-4-6-10(7-8)11(13-3)9(2)12(14)15/h4-7,9,11,13H,1-3H3,(H,14,15)
InChIKeyWQXBTYWYCKRIIN-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
2,2-dimethoxy-N-methyl-1-(3-methylphenyl)ethanamine
CID 79493345
N,2-dimethyl-1-(3-methylphenyl)pentan-1-amine
CID 115789704
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-methyl-3-(methylamino)-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116953327
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
2-methyl-3-(methylamino)-3-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 116953331
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid (CID 116953387) is 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid is CNC(c1cccc(C)c1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid?
The InChIKey is WQXBTYWYCKRIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-4-6-10(7-8)11(13-3)9(2)12(14)15/h4-7,9,11,13H,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid?
2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 116953387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).