3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid

C15H24N2O3 — CID 84749809

IUPAC3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
SMILESCCNCc1ccc(N(C)CCC(=O)O)c(OCC)c1
InChIInChI=1S/C15H24N2O3/c1-4-16-11-12-6-7-13(14(10-12)20-5-2)17(3)9-8-15(18)19/h6-7,10,16H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyRJCXRLBSEGEPJL-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.11
Rot. Bonds9

About 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid

3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid (PubChem CID 84749809) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
PubChem CID84749809
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
SMILESCCNCc1ccc(N(C)CCC(=O)O)c(OCC)c1
InChIInChI=1S/C15H24N2O3/c1-4-16-11-12-6-7-13(14(10-12)20-5-2)17(3)9-8-15(18)19/h6-7,10,16H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyRJCXRLBSEGEPJL-UHFFFAOYSA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]acetic acid
CID 84749434
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
N-butyl-2-ethoxy-N-methyl-4-(propylaminomethyl)aniline
CID 84749591
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
N-[[4-(dimethylamino)-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 84749573
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
3-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 92921079
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid?
The IUPAC name of 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid (CID 84749809) is 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid is CCNCc1ccc(N(C)CCC(=O)O)c(OCC)c1.
What is the InChIKey of 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid?
The InChIKey is RJCXRLBSEGEPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-16-11-12-6-7-13(14(10-12)20-5-2)17(3)9-8-15(18)19/h6-7,10,16H,4-5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid?
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid is sourced from PubChem (CID 84749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).