3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid

C17H28N2O3 — CID 84754298

IUPAC3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCCCCN(CC)c1ccc(CNCCC(=O)O)cc1OC
InChIInChI=1S/C17H28N2O3/c1-4-6-11-19(5-2)15-8-7-14(12-16(15)22-3)13-18-10-9-17(20)21/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21)
InChIKeyVCUWPSHSHFBJRJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.89
Rot. Bonds11

About 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid

3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 84754298) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID84754298
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCCCCN(CC)c1ccc(CNCCC(=O)O)cc1OC
InChIInChI=1S/C17H28N2O3/c1-4-6-11-19(5-2)15-8-7-14(12-16(15)22-3)13-18-10-9-17(20)21/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21)
InChIKeyVCUWPSHSHFBJRJ-UHFFFAOYSA-N
XLogP2.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
4-(butylaminomethyl)-2-methoxy-N,N-dipropylaniline
CID 84754251
2-[4-[[3-(dimethylamino)propylamino]methyl]-N-ethyl-2-methoxyanilino]ethanol
CID 84754460
N-butyl-4-[(cyclopentylamino)methyl]-N-ethyl-2-methoxyaniline
CID 84754296
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
N-[[4-(dipropylamino)-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 84754259
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750410
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
N-butyl-2-ethoxy-N-ethyl-4-(methylaminomethyl)aniline
CID 84754802
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid (CID 84754298) is 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid is CCCCN(CC)c1ccc(CNCCC(=O)O)cc1OC.
What is the InChIKey of 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is VCUWPSHSHFBJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-6-11-19(5-2)15-8-7-14(12-16(15)22-3)13-18-10-9-17(20)21/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21).
What are the key properties of 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid?
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 84754298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).