ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate

C14H20BrNO3 — CID 104658343

IUPACethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-3-18-13-7-5-10(9-11(13)15)12(16)6-8-14(17)19-4-2/h5,7,9,12H,3-4,6,8,16H2,1-2H3
InChIKeyWOBPWMURXHPZSJ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate

ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate (PubChem CID 104658343) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
PubChem CID104658343
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nameethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-3-18-13-7-5-10(9-11(13)15)12(16)6-8-14(17)19-4-2/h5,7,9,12H,3-4,6,8,16H2,1-2H3
InChIKeyWOBPWMURXHPZSJ-UHFFFAOYSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
1-(3-bromo-4-ethoxyphenyl)-2-(4-methylphenyl)ethanamine
CID 104657305
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
1-(3-bromo-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874622
ethyl 4-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 54927474
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate?
The IUPAC name of ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate (CID 104658343) is ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate is CCOC(=O)CCC(N)c1ccc(OCC)c(Br)c1.
What is the InChIKey of ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate?
The InChIKey is WOBPWMURXHPZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-18-13-7-5-10(9-11(13)15)12(16)6-8-14(17)19-4-2/h5,7,9,12H,3-4,6,8,16H2,1-2H3.
What are the key properties of ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate?
ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate has a molecular weight of 330.22 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate is sourced from PubChem (CID 104658343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).