2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid

C15H23NO2 — CID 115136684

IUPAC2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
SMILESCc1cccc(CCN(C)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-12-6-5-7-13(10-12)8-9-16(4)11-15(2,3)14(17)18/h5-7,10H,8-9,11H2,1-4H3,(H,17,18)
InChIKeyKKKOZMLTVOZHMF-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.58
Rot. Bonds6

About 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid

2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 115136684) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
PubChem CID115136684
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
SMILESCc1cccc(CCN(C)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-12-6-5-7-13(10-12)8-9-16(4)11-15(2,3)14(17)18/h5-7,10H,8-9,11H2,1-4H3,(H,17,18)
InChIKeyKKKOZMLTVOZHMF-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoic acid
CID 115220460
3-[2-(3,4-dimethylphenyl)ethyl-methylamino]-2,2-dimethylpropanoic acid
CID 115136669
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
[methyl-[2-(3-methylphenyl)ethyl]amino]methanol
CID 115229547
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
ethyl 2-[methyl-[2-(3-methylphenyl)ethyl]amino]acetate
CID 115257572
N,2-dimethyl-2-(methylamino)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 115165838
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-2-(3-methylphenyl)ethanamine
CID 115213284
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
(1R)-2-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-phenylethanol
CID 28635005

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid (CID 115136684) is 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid is Cc1cccc(CCN(C)CC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid?
The InChIKey is KKKOZMLTVOZHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12-6-5-7-13(10-12)8-9-16(4)11-15(2,3)14(17)18/h5-7,10H,8-9,11H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid?
2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 115136684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).