2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride

C13H19BrClNO2 — CID 6602554

IUPAC2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-3-15(4-2)8-9-17-13(16)11-6-5-7-12(14)10-11;/h5-7,10H,3-4,8-9H2,1-2H3;1H
InChIKeyOFWFXXWMCFIYDN-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.37
Rot. Bonds6

About 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride

2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride (PubChem CID 6602554) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride
PubChem CID6602554
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-3-15(4-2)8-9-17-13(16)11-6-5-7-12(14)10-11;/h5-7,10H,3-4,8-9H2,1-2H3;1H
InChIKeyOFWFXXWMCFIYDN-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride (CID 6602554) is 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride is CCN(CC)CCOC(=O)c1cccc(Br)c1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride?
The InChIKey is OFWFXXWMCFIYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2.ClH/c1-3-15(4-2)8-9-17-13(16)11-6-5-7-12(14)10-11;/h5-7,10H,3-4,8-9H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride?
2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride has a molecular weight of 336.66 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-bromobenzoate;hydrochloride is sourced from PubChem (CID 6602554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).