ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate

C18H20BrNO2 — CID 172883068

IUPACethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NCc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-3-22-18(21)15-10-8-14(9-11-15)13(2)20-12-16-6-4-5-7-17(16)19/h4-11,13,20H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyWJQUOFONUOANFD-ZDUSSCGKSA-N
MW362.27 g/mol
LogP4.48
Rot. Bonds6

About ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate

ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate (PubChem CID 172883068) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
PubChem CID172883068
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Nameethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NCc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-3-22-18(21)15-10-8-14(9-11-15)13(2)20-12-16-6-4-5-7-17(16)19/h4-11,13,20H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyWJQUOFONUOANFD-ZDUSSCGKSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
CID 172883137
[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
CID 43750000
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 71820762
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
CID 172883091
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
ethyl 4-[1-(2-benzoylhydrazinyl)ethyl]benzoate
CID 19432093
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate (CID 172883068) is ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)NCc2ccccc2Br)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate?
The InChIKey is WJQUOFONUOANFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-3-22-18(21)15-10-8-14(9-11-15)13(2)20-12-16-6-4-5-7-17(16)19/h4-11,13,20H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate?
ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate has a molecular weight of 362.27 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate is sourced from PubChem (CID 172883068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).