ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate

C14H19Br2NO2 — CID 114077402

IUPACethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate
SMILESCCOC(=O)C(NC(C)CC)c1ccc(Br)c(Br)c1
InChIInChI=1S/C14H19Br2NO2/c1-4-9(3)17-13(14(18)19-5-2)10-6-7-11(15)12(16)8-10/h6-9,13,17H,4-5H2,1-3H3
InChIKeyCBTHEQJLQSRTJH-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate

ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate (PubChem CID 114077402) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate
PubChem CID114077402
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Nameethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate
SMILESCCOC(=O)C(NC(C)CC)c1ccc(Br)c(Br)c1
InChIInChI=1S/C14H19Br2NO2/c1-4-9(3)17-13(14(18)19-5-2)10-6-7-11(15)12(16)8-10/h6-9,13,17H,4-5H2,1-3H3
InChIKeyCBTHEQJLQSRTJH-UHFFFAOYSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
methyl 2-(3-bromo-4-chlorophenyl)-2-(butan-2-ylamino)acetate
CID 83230709
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
CID 115380668
ethyl 2-(butan-2-ylamino)-2-(6-methoxy-3-pyridinyl)acetate
CID 114937457
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
CID 54908422
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate?
The IUPAC name of ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate (CID 114077402) is ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate.
What is the SMILES notation for ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate?
The canonical SMILES for ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate is CCOC(=O)C(NC(C)CC)c1ccc(Br)c(Br)c1.
What is the InChIKey of ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate?
The InChIKey is CBTHEQJLQSRTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-4-9(3)17-13(14(18)19-5-2)10-6-7-11(15)12(16)8-10/h6-9,13,17H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate?
ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate has a molecular weight of 393.12 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate is sourced from PubChem (CID 114077402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).