ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride

C18H21BrClNO2 — CID 172883091

IUPACethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1CN[C@@H](C)c1cccc(Br)c1.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)17-10-5-4-7-15(17)12-20-13(2)14-8-6-9-16(19)11-14;/h4-11,13,20H,3,12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyVXJXXROEDYMCKC-ZOWNYOTGSA-N
MW398.73 g/mol
LogP4.90
Rot. Bonds6

About ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride

ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride (PubChem CID 172883091) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
PubChem CID172883091
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Nameethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccccc1CN[C@@H](C)c1cccc(Br)c1.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)17-10-5-4-7-15(17)12-20-13(2)14-8-6-9-16(19)11-14;/h4-11,13,20H,3,12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyVXJXXROEDYMCKC-ZOWNYOTGSA-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 3-[1-[(2-bromophenyl)methylamino]ethyl]benzoate;hydrochloride
CID 172883137
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
CID 172883068
(1R)-1-(3-bromophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 29281708
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103241334
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride?
The IUPAC name of ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride (CID 172883091) is ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride is CCOC(=O)c1ccccc1CN[C@@H](C)c1cccc(Br)c1.Cl.
What is the InChIKey of ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride?
The InChIKey is VXJXXROEDYMCKC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H20BrNO2.ClH/c1-3-22-18(21)17-10-5-4-7-15(17)12-20-13(2)14-8-6-9-16(19)11-14;/h4-11,13,20H,3,12H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride?
ethyl 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]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 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 172883091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).