Ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate

C16H24BrNO2 — CID 64539273

IUPACethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
SMILESCCN(CC)C(C)(CC(=O)OCC)C1=CC(=CC=C1)Br
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
MW342.27 g/mol
LogP3.60
Rot. Bonds8

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 342.27 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 Weight342.27 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
SMILESCCN(CC)C(C)(CC(=O)OCC)C1=CC(=CC=C1)Br
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
XLogP3.60
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity307

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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 CCN(CC)C(C)(CC(=O)OCC)C1=CC(=CC=C1)Br.
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 342.27 g/mol, XLogP of 3.60, 8 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).