ethyl 4-amino-4-(2,5-dibromophenyl)butanoate

C12H15Br2NO2 — CID 54927613

IUPACethyl 4-amino-4-(2,5-dibromophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyNYPZJSATDIZMQU-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-amino-4-(2,5-dibromophenyl)butanoate

ethyl 4-amino-4-(2,5-dibromophenyl)butanoate (PubChem CID 54927613) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is ethyl 4-amino-4-(2,5-dibromophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(2,5-dibromophenyl)butanoate
PubChem CID54927613
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Nameethyl 4-amino-4-(2,5-dibromophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO2/c1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyNYPZJSATDIZMQU-UHFFFAOYSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
CID 104658343
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(2,5-dibromophenyl)butanoate?
The IUPAC name of ethyl 4-amino-4-(2,5-dibromophenyl)butanoate (CID 54927613) is ethyl 4-amino-4-(2,5-dibromophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(2,5-dibromophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(2,5-dibromophenyl)butanoate is CCOC(=O)CCC(N)c1cc(Br)ccc1Br.
What is the InChIKey of ethyl 4-amino-4-(2,5-dibromophenyl)butanoate?
The InChIKey is NYPZJSATDIZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3.
What are the key properties of ethyl 4-amino-4-(2,5-dibromophenyl)butanoate?
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate has a molecular weight of 365.07 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(2,5-dibromophenyl)butanoate is sourced from PubChem (CID 54927613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).