ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate

C15H25NO3 — CID 143753454

IUPACethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
SMILESCC.CCOC(=O)CCCOc1cc(N)ccc1C
InChIInChI=1S/C13H19NO3.C2H6/c1-3-16-13(15)5-4-8-17-12-9-11(14)7-6-10(12)2;1-2/h6-7,9H,3-5,8,14H2,1-2H3;1-2H3
InChIKeyRYTHNFRLRLENKT-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.33
Rot. Bonds6

About ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate

ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate (PubChem CID 143753454) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
PubChem CID143753454
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
SMILESCC.CCOC(=O)CCCOc1cc(N)ccc1C
InChIInChI=1S/C13H19NO3.C2H6/c1-3-16-13(15)5-4-8-17-12-9-11(14)7-6-10(12)2;1-2/h6-7,9H,3-5,8,14H2,1-2H3;1-2H3
InChIKeyRYTHNFRLRLENKT-UHFFFAOYSA-N
XLogP3.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.33
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

4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
3-hexadecoxy-4-methylaniline
CID 57081496
ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate
CID 59419102
3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
CID 82097221
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
5-(5-amino-2-methylphenoxy)pentan-1-ol
CID 62229865
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate?
The IUPAC name of ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate (CID 143753454) is ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate.
What is the SMILES notation for ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate?
The canonical SMILES for ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate is CC.CCOC(=O)CCCOc1cc(N)ccc1C.
What is the InChIKey of ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate?
The InChIKey is RYTHNFRLRLENKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C2H6/c1-3-16-13(15)5-4-8-17-12-9-11(14)7-6-10(12)2;1-2/h6-7,9H,3-5,8,14H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate?
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate has a molecular weight of 267.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate is sourced from PubChem (CID 143753454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).