ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride

C17H19BrClNO2 — CID 172883178

IUPACethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(C)c2ccccc2Br)c1.Cl
InChIInChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)13-7-6-8-14(11-13)19-12(2)15-9-4-5-10-16(15)18;/h4-12,19H,3H2,1-2H3;1H
InChIKeyGPQYMSQSQSVSQF-UHFFFAOYSA-N
MW384.70 g/mol
LogP5.22
Rot. Bonds5

About ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride

ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride (PubChem CID 172883178) has the molecular formula C17H19BrClNO2 and a molecular weight of 384.70 g/mol. Its IUPAC name is ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
PubChem CID172883178
Molecular FormulaC17H19BrClNO2
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Nameethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(C)c2ccccc2Br)c1.Cl
InChIInChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)13-7-6-8-14(11-13)19-12(2)15-9-4-5-10-16(15)18;/h4-12,19H,3H2,1-2H3;1H
InChIKeyGPQYMSQSQSVSQF-UHFFFAOYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
CID 43321920
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
CID 172883137
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
[3-[1-(2-bromophenyl)ethylamino]phenyl]methanol
CID 43715152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride (CID 172883178) is ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride is CCOC(=O)c1cccc(NC(C)c2ccccc2Br)c1.Cl.
What is the InChIKey of ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride?
The InChIKey is GPQYMSQSQSVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)13-7-6-8-14(11-13)19-12(2)15-9-4-5-10-16(15)18;/h4-12,19H,3H2,1-2H3;1H.
What are the key properties of ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride?
ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride has a molecular weight of 384.70 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride is sourced from PubChem (CID 172883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).