3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid

C12H17NO2 — CID 65236773

IUPAC3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(6-9(8)2)11(13-3)7-12(14)15/h4-6,11,13H,7H2,1-3H3,(H,14,15)
InChIKeyLOYMWIBYBLDDLD-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.04
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid

3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid (PubChem CID 65236773) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
PubChem CID65236773
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(6-9(8)2)11(13-3)7-12(14)15/h4-6,11,13H,7H2,1-3H3,(H,14,15)
InChIKeyLOYMWIBYBLDDLD-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112518832
(2R)-2-(3,4-dimethylphenyl)-2-(methylamino)ethanol
CID 93471271
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
CID 112518828
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
3-(3-fluoro-4-methylphenyl)-3-(methylamino)propanamide
CID 65236584
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
1-(3,4-dimethylphenyl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 63416604

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid (CID 65236773) is 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid is CNC(CC(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid?
The InChIKey is LOYMWIBYBLDDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-10(6-9(8)2)11(13-3)7-12(14)15/h4-6,11,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid?
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 65236773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).