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

C14H21NO3 — CID 65062420

IUPAC3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(OC)c(C)c1
InChIInChI=1S/C14H21NO3/c1-4-15(8-7-14(16)17)10-12-5-6-13(18-3)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyIGXKGXMDZKZZHW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.30
Rot. Bonds7

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

3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid (PubChem CID 65062420) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
PubChem CID65062420
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(OC)c(C)c1
InChIInChI=1S/C14H21NO3/c1-4-15(8-7-14(16)17)10-12-5-6-13(18-3)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyIGXKGXMDZKZZHW-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
CID 105403572
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[3-(4-methoxy-3-methylphenyl)propanoylamino]propanoic acid
CID 110835538
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
CID 84754920
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid (CID 65062420) is 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1ccc(OC)c(C)c1.
What is the InChIKey of 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is IGXKGXMDZKZZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15(8-7-14(16)17)10-12-5-6-13(18-3)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid?
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 65062420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).