3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid

C18H21NO3 — CID 82317360

IUPAC3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
SMILESCOc1cccc(N(CCC(=O)O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-14-6-8-15(9-7-14)13-19(11-10-18(20)21)16-4-3-5-17(12-16)22-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVZVUTTLMBWHUSF-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.48
Rot. Bonds7

About 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid

3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid (PubChem CID 82317360) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
PubChem CID82317360
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
SMILESCOc1cccc(N(CCC(=O)O)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-14-6-8-15(9-7-14)13-19(11-10-18(20)21)16-4-3-5-17(12-16)22-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyVZVUTTLMBWHUSF-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid
CID 122610522
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
2-[4-[(N-ethyl-3-methoxyanilino)methyl]phenyl]acetaldehyde
CID 155065101
2-[N-[[4-[2-(dimethylamino)-2-methylpropyl]phenyl]methyl]-3-methoxyanilino]ethanol
CID 142915207
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
CID 21418910
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid (CID 82317360) is 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid is COc1cccc(N(CCC(=O)O)Cc2ccc(C)cc2)c1.
What is the InChIKey of 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid?
The InChIKey is VZVUTTLMBWHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14-6-8-15(9-7-14)13-19(11-10-18(20)21)16-4-3-5-17(12-16)22-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid?
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 82317360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).