methyl 4-(2-amino-3-methylphenoxy)butanoate

C12H17NO3 — CID 43437986

IUPACmethyl 4-(2-amino-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1N
InChIInChI=1S/C12H17NO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyGYTOXWUBGUAJAQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-(2-amino-3-methylphenoxy)butanoate

methyl 4-(2-amino-3-methylphenoxy)butanoate (PubChem CID 43437986) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-(2-amino-3-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-methylphenoxy)butanoate
PubChem CID43437986
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-(2-amino-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cccc(C)c1N
InChIInChI=1S/C12H17NO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyGYTOXWUBGUAJAQ-UHFFFAOYSA-N
XLogP1.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
2-[2-(2-amino-3-methylphenoxy)ethoxy]-6-methylaniline
CID 153401307
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
2-(2-aminoethoxy)-6-methylaniline
CID 82502971
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-methylphenoxy)butanoate?
The IUPAC name of methyl 4-(2-amino-3-methylphenoxy)butanoate (CID 43437986) is methyl 4-(2-amino-3-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-amino-3-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2-amino-3-methylphenoxy)butanoate is COC(=O)CCCOc1cccc(C)c1N.
What is the InChIKey of methyl 4-(2-amino-3-methylphenoxy)butanoate?
The InChIKey is GYTOXWUBGUAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-5-3-6-10(12(9)13)16-8-4-7-11(14)15-2/h3,5-6H,4,7-8,13H2,1-2H3.
What are the key properties of methyl 4-(2-amino-3-methylphenoxy)butanoate?
methyl 4-(2-amino-3-methylphenoxy)butanoate has a molecular weight of 223.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-methylphenoxy)butanoate is sourced from PubChem (CID 43437986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).