methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate

C14H21NO3 — CID 116940192

IUPACmethyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
SMILESCCc1cc(C(N)CCC(=O)OC)ccc1OC
InChIInChI=1S/C14H21NO3/c1-4-10-9-11(5-7-13(10)17-2)12(15)6-8-14(16)18-3/h5,7,9,12H,4,6,8,15H2,1-3H3
InChIKeyOWUPMWMVEVIYMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds6

About methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate

methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate (PubChem CID 116940192) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
PubChem CID116940192
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
SMILESCCc1cc(C(N)CCC(=O)OC)ccc1OC
InChIInChI=1S/C14H21NO3/c1-4-10-9-11(5-7-13(10)17-2)12(15)6-8-14(16)18-3/h5,7,9,12H,4,6,8,15H2,1-3H3
InChIKeyOWUPMWMVEVIYMQ-UHFFFAOYSA-N
XLogP2.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
CID 60860664
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
1-(3-ethyl-4-methoxyphenyl)butane-1,3-diamine
CID 116933248
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
methyl 2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetate
CID 116856998
methyl 4-amino-5-(3,4-dimethoxyphenyl)-5-hydroxypentanoate
CID 82348535
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
methyl 4-amino-4-(5-ethylthiophen-2-yl)butanoate
CID 60860643
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate?
The IUPAC name of methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate (CID 116940192) is methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate?
The canonical SMILES for methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate is CCc1cc(C(N)CCC(=O)OC)ccc1OC.
What is the InChIKey of methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate?
The InChIKey is OWUPMWMVEVIYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-10-9-11(5-7-13(10)17-2)12(15)6-8-14(16)18-3/h5,7,9,12H,4,6,8,15H2,1-3H3.
What are the key properties of methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate?
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate has a molecular weight of 251.33 g/mol, XLogP of 2.21, 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-(3-ethyl-4-methoxyphenyl)butanoate is sourced from PubChem (CID 116940192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).