ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate

C15H22BrNO2 — CID 64542038

IUPACethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1cccc(Br)c1)N(CC)CC
InChIInChI=1S/C15H22BrNO2/c1-4-17(5-2)14(11-15(18)19-6-3)12-8-7-9-13(16)10-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyKIRXOPIKBBFXHW-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.79
Rot. Bonds7

About ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate

ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate (PubChem CID 64542038) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
PubChem CID64542038
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Nameethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)CC(c1cccc(Br)c1)N(CC)CC
InChIInChI=1S/C15H22BrNO2/c1-4-17(5-2)14(11-15(18)19-6-3)12-8-7-9-13(16)10-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyKIRXOPIKBBFXHW-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
ethyl 3-(3-cyclopropylphenyl)-3-(diethylamino)propanoate
CID 79971907
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
CID 64540954
1-(3-bromophenyl)-N-(2-ethoxyethyl)-N-ethylethane-1,2-diamine
CID 63697349
ethyl 3-(2,3-dichlorophenyl)-3-(diethylamino)propanoate
CID 64542042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate (CID 64542038) is ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate is CCOC(=O)CC(c1cccc(Br)c1)N(CC)CC.
What is the InChIKey of ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate?
The InChIKey is KIRXOPIKBBFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-17(5-2)14(11-15(18)19-6-3)12-8-7-9-13(16)10-12/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate?
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate has a molecular weight of 328.25 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate is sourced from PubChem (CID 64542038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).