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

C18H21BrClNO2 — CID 172883137

IUPACethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(C(C)NCc2ccccc2Br)c1.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)15-9-6-8-14(11-15)13(2)20-12-16-7-4-5-10-17(16)19;/h4-11,13,20H,3,12H2,1-2H3;1H
InChIKeyKOAFAJMNEJEQQW-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.90
Rot. Bonds6

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

ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride (PubChem CID 172883137) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
PubChem CID172883137
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Nameethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(C(C)NCc2ccccc2Br)c1.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)15-9-6-8-14(11-15)13(2)20-12-16-7-4-5-10-17(16)19;/h4-11,13,20H,3,12H2,1-2H3;1H
InChIKeyKOAFAJMNEJEQQW-UHFFFAOYSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
CID 172883068
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
CID 172883091
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
CID 172883178
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
CID 43750000
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride (CID 172883137) is ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride is CCOC(=O)c1cccc(C(C)NCc2ccccc2Br)c1.Cl.
What is the InChIKey of ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride?
The InChIKey is KOAFAJMNEJEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)15-9-6-8-14(11-15)13(2)20-12-16-7-4-5-10-17(16)19;/h4-11,13,20H,3,12H2,1-2H3;1H.
What are the key properties of ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride?
ethyl 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride has a molecular weight of 398.73 g/mol, XLogP of 4.90, 6 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)methylamino]ethyl]benzoate;hydrochloride is sourced from PubChem (CID 172883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).