methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride

C18H22ClNO2 — CID 70700868

IUPACmethyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCN(C)Cc2ccccc2)c1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2;/h3-10,13H,11-12,14H2,1-2H3;1H
InChIKeyHLBBSWSJLPLPRU-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.57
Rot. Bonds6

About methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride

methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride (PubChem CID 70700868) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride
PubChem CID70700868
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Namemethyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCN(C)Cc2ccccc2)c1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2;/h3-10,13H,11-12,14H2,1-2H3;1H
InChIKeyHLBBSWSJLPLPRU-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride (CID 70700868) is methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride is COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1.Cl.
What is the InChIKey of methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride?
The InChIKey is HLBBSWSJLPLPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.ClH/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2;/h3-10,13H,11-12,14H2,1-2H3;1H.
What are the key properties of methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride?
methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate;hydrochloride is sourced from PubChem (CID 70700868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).