ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride

C17H19BrClNO2 — CID 172883005

IUPACethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc([C@H](C)Nc2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)14-6-4-13(5-7-14)12(2)19-16-10-8-15(18)9-11-16;/h4-12,19H,3H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMLFDPFUDUPWWNV-YDALLXLXSA-N
MW384.70 g/mol
LogP5.22
Rot. Bonds5

About ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride

ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride (PubChem CID 172883005) has the molecular formula C17H19BrClNO2 and a molecular weight of 384.70 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
PubChem CID172883005
Molecular FormulaC17H19BrClNO2
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Nameethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc([C@H](C)Nc2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)14-6-4-13(5-7-14)12(2)19-16-10-8-15(18)9-11-16;/h4-12,19H,3H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMLFDPFUDUPWWNV-YDALLXLXSA-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 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
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CID 43321695
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991436
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
ethyl 4-[1-(2-formylhydrazinyl)ethyl]benzoate
CID 174521725
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride (CID 172883005) is ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride is CCOC(=O)c1ccc([C@H](C)Nc2ccc(Br)cc2)cc1.Cl.
What is the InChIKey of ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride?
The InChIKey is MLFDPFUDUPWWNV-YDALLXLXSA-N. The full InChI is InChI=1S/C17H18BrNO2.ClH/c1-3-21-17(20)14-6-4-13(5-7-14)12(2)19-16-10-8-15(18)9-11-16;/h4-12,19H,3H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride?
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]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 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride is sourced from PubChem (CID 172883005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).