ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid

C15H25NO2 — CID 142877351

IUPACethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
SMILESCC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3
InChIKeyYOFOVALIPLWTGL-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.97
Rot. Bonds4

About ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid

ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid (PubChem CID 142877351) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Nameethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
PubChem CID142877351
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
SMILESCC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3
InChIKeyYOFOVALIPLWTGL-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
2-methyl-2-(3-methylphenyl)but-3-enoic acid
CID 135375632
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methyl-3-(3-phenylphenyl)butanoic acid
CID 22965829
2-amino-N-[2-methyl-2-(3-methylphenyl)propyl]-2-phenylacetamide
CID 119308143
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid
CID 116953387
N-[2-(3-methylphenyl)propan-2-yl]propanamide
CID 118233216
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The IUPAC name of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid (CID 142877351) is ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid.
What is the SMILES notation for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The canonical SMILES for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid is CC.CNC(C(=O)O)C(C)(C)c1cccc(C)c1.
What is the InChIKey of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
The InChIKey is YOFOVALIPLWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C2H6/c1-9-6-5-7-10(8-9)13(2,3)11(14-4)12(15)16;1-2/h5-8,11,14H,1-4H3,(H,15,16);1-2H3.
What are the key properties of ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid?
ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 142877351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).