3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid

C18H21NO2 — CID 122037165

IUPAC3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
SMILESCc1ccc(-c2cccc(CN(C)CCC(=O)O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-14-6-8-16(9-7-14)17-5-3-4-15(12-17)13-19(2)11-10-18(20)21/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVWDMNUFBRHIQGM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.57
Rot. Bonds6

About 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid

3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid (PubChem CID 122037165) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
PubChem CID122037165
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
SMILESCc1ccc(-c2cccc(CN(C)CCC(=O)O)c2)cc1
InChIInChI=1S/C18H21NO2/c1-14-6-8-16(9-7-14)17-5-3-4-15(12-17)13-19(2)11-10-18(20)21/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVWDMNUFBRHIQGM-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
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methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
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4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
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(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
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5-[benzyl(methyl)amino]pentanoic acid
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5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-2-methoxybenzamide
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3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid (CID 122037165) is 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid is Cc1ccc(-c2cccc(CN(C)CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is VWDMNUFBRHIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-6-8-16(9-7-14)17-5-3-4-15(12-17)13-19(2)11-10-18(20)21/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid?
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 122037165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).