methyl 4-amino-4-(4-ethoxyphenyl)butanoate

C13H19NO3 — CID 60862003

IUPACmethyl 4-amino-4-(4-ethoxyphenyl)butanoate
SMILESCCOc1ccc(C(N)CCC(=O)OC)cc1
InChIInChI=1S/C13H19NO3/c1-3-17-11-6-4-10(5-7-11)12(14)8-9-13(15)16-2/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyCGBIDQZZHACRJI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-amino-4-(4-ethoxyphenyl)butanoate

methyl 4-amino-4-(4-ethoxyphenyl)butanoate (PubChem CID 60862003) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-amino-4-(4-ethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(4-ethoxyphenyl)butanoate
PubChem CID60862003
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-amino-4-(4-ethoxyphenyl)butanoate
SMILESCCOc1ccc(C(N)CCC(=O)OC)cc1
InChIInChI=1S/C13H19NO3/c1-3-17-11-6-4-10(5-7-11)12(14)8-9-13(15)16-2/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyCGBIDQZZHACRJI-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
CID 64673779
3-amino-3-(4-ethoxyphenyl)propan-1-ol
CID 3846701
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860643
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
CID 116940192
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(4-ethoxyphenyl)butanoate?
The IUPAC name of methyl 4-amino-4-(4-ethoxyphenyl)butanoate (CID 60862003) is methyl 4-amino-4-(4-ethoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(4-ethoxyphenyl)butanoate?
The canonical SMILES for methyl 4-amino-4-(4-ethoxyphenyl)butanoate is CCOc1ccc(C(N)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-amino-4-(4-ethoxyphenyl)butanoate?
The InChIKey is CGBIDQZZHACRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-11-6-4-10(5-7-11)12(14)8-9-13(15)16-2/h4-7,12H,3,8-9,14H2,1-2H3.
What are the key properties of methyl 4-amino-4-(4-ethoxyphenyl)butanoate?
methyl 4-amino-4-(4-ethoxyphenyl)butanoate has a molecular weight of 237.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(4-ethoxyphenyl)butanoate is sourced from PubChem (CID 60862003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).