ethyl 4-(4-amino-2-methylanilino)butanoate

C13H20N2O2 — CID 58596159

IUPACethyl 4-(4-amino-2-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(N)cc1C
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)5-4-8-15-12-7-6-11(14)9-10(12)2/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyMJLLPWYONGNSQC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-(4-amino-2-methylanilino)butanoate

ethyl 4-(4-amino-2-methylanilino)butanoate (PubChem CID 58596159) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 4-(4-amino-2-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2-methylanilino)butanoate
PubChem CID58596159
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 4-(4-amino-2-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(N)cc1C
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)5-4-8-15-12-7-6-11(14)9-10(12)2/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyMJLLPWYONGNSQC-UHFFFAOYSA-N
XLogP2.33
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
3-(4-amino-2-methylanilino)propanoate
CID 23104650
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
1-N-(6-methoxyhexyl)-2-methylbenzene-1,4-diamine
CID 58596116
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2-methylanilino)butanoate?
The IUPAC name of ethyl 4-(4-amino-2-methylanilino)butanoate (CID 58596159) is ethyl 4-(4-amino-2-methylanilino)butanoate.
What is the SMILES notation for ethyl 4-(4-amino-2-methylanilino)butanoate?
The canonical SMILES for ethyl 4-(4-amino-2-methylanilino)butanoate is CCOC(=O)CCCNc1ccc(N)cc1C.
What is the InChIKey of ethyl 4-(4-amino-2-methylanilino)butanoate?
The InChIKey is MJLLPWYONGNSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-17-13(16)5-4-8-15-12-7-6-11(14)9-10(12)2/h6-7,9,15H,3-5,8,14H2,1-2H3.
What are the key properties of ethyl 4-(4-amino-2-methylanilino)butanoate?
ethyl 4-(4-amino-2-methylanilino)butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2-methylanilino)butanoate is sourced from PubChem (CID 58596159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).