ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate

C16H24BrNO2 — CID 64539273

IUPACethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
SMILESCCOC(=O)CC(C)(c1cccc(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO2/c1-5-18(6-2)16(4,12-15(19)20-7-3)13-9-8-10-14(17)11-13/h8-11H,5-7,12H2,1-4H3
InChIKeyIWPZJZZUZXABDA-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.96
Rot. Bonds7

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

ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate (PubChem CID 64539273) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
PubChem CID64539273
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
SMILESCCOC(=O)CC(C)(c1cccc(Br)c1)N(CC)CC
InChIInChI=1S/C16H24BrNO2/c1-5-18(6-2)16(4,12-15(19)20-7-3)13-9-8-10-14(17)11-13/h8-11H,5-7,12H2,1-4H3
InChIKeyIWPZJZZUZXABDA-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
CID 64540103
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035
ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
ethyl 3-(diethylamino)-3-(3-fluorophenyl)pentanoate
CID 114873026
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 106440924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate?
The IUPAC name of ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate (CID 64539273) is ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate is CCOC(=O)CC(C)(c1cccc(Br)c1)N(CC)CC.
What is the InChIKey of ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate?
The InChIKey is IWPZJZZUZXABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-18(6-2)16(4,12-15(19)20-7-3)13-9-8-10-14(17)11-13/h8-11H,5-7,12H2,1-4H3.
What are the key properties of ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate?
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate has a molecular weight of 342.28 g/mol, XLogP of 3.96, 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)butanoate is sourced from PubChem (CID 64539273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).