3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid

C14H22N2O3 — CID 84754729

IUPAC3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(CNC)cc1OC
InChIInChI=1S/C14H22N2O3/c1-4-16(8-7-14(17)18)12-6-5-11(10-15-2)9-13(12)19-3/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyXGONFGPXMHUUSU-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.72
Rot. Bonds8

About 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid

3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid (PubChem CID 84754729) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
PubChem CID84754729
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(CNC)cc1OC
InChIInChI=1S/C14H22N2O3/c1-4-16(8-7-14(17)18)12-6-5-11(10-15-2)9-13(12)19-3/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyXGONFGPXMHUUSU-UHFFFAOYSA-N
XLogP1.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
2-methoxy-4-(methylaminomethyl)-N,N-dipropylaniline
CID 84754258
2-methoxy-N,N-dimethyl-4-(methylaminomethyl)aniline
CID 84754595
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
N-butyl-2-ethoxy-N-ethyl-4-(methylaminomethyl)aniline
CID 84754802
3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
CID 82318783
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
2-[4-[[3-(dimethylamino)propylamino]methyl]-N-ethyl-2-methoxyanilino]ethanol
CID 84754460
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750410
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid (CID 84754729) is 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid is CCN(CCC(=O)O)c1ccc(CNC)cc1OC.
What is the InChIKey of 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid?
The InChIKey is XGONFGPXMHUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-16(8-7-14(17)18)12-6-5-11(10-15-2)9-13(12)19-3/h5-6,9,15H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid?
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid is sourced from PubChem (CID 84754729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).