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

C13H19NO3 — CID 116821280

IUPACmethyl 3-amino-4-(2-ethylphenoxy)butanoate
SMILESCCc1ccccc1OCC(N)CC(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-10-6-4-5-7-12(10)17-9-11(14)8-13(15)16-2/h4-7,11H,3,8-9,14H2,1-2H3
InChIKeyKYQIGNBBVMSNOJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds6

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

methyl 3-amino-4-(2-ethylphenoxy)butanoate (PubChem CID 116821280) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-amino-4-(2-ethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-ethylphenoxy)butanoate
PubChem CID116821280
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-amino-4-(2-ethylphenoxy)butanoate
SMILESCCc1ccccc1OCC(N)CC(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-10-6-4-5-7-12(10)17-9-11(14)8-13(15)16-2/h4-7,11H,3,8-9,14H2,1-2H3
InChIKeyKYQIGNBBVMSNOJ-UHFFFAOYSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-aminobutyl)phenoxy]acetate
CID 54930626
3-(2-ethylphenoxy)-2-methylpropanamide
CID 64765862
1-(2,2-dimethoxyethoxy)-2-ethylbenzene
CID 66223177
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
2-(2-ethylphenoxy)-1-phenylethanamine;hydrochloride
CID 162317712
(2-ethylphenyl) methyl carbonate
CID 67179071
methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
CID 116821296
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
1-(2-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43173825
methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-ethylphenoxy)butanoate?
The IUPAC name of methyl 3-amino-4-(2-ethylphenoxy)butanoate (CID 116821280) is methyl 3-amino-4-(2-ethylphenoxy)butanoate.
What is the SMILES notation for methyl 3-amino-4-(2-ethylphenoxy)butanoate?
The canonical SMILES for methyl 3-amino-4-(2-ethylphenoxy)butanoate is CCc1ccccc1OCC(N)CC(=O)OC.
What is the InChIKey of methyl 3-amino-4-(2-ethylphenoxy)butanoate?
The InChIKey is KYQIGNBBVMSNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-10-6-4-5-7-12(10)17-9-11(14)8-13(15)16-2/h4-7,11H,3,8-9,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2-ethylphenoxy)butanoate?
methyl 3-amino-4-(2-ethylphenoxy)butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-ethylphenoxy)butanoate is sourced from PubChem (CID 116821280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).