2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride

C18H22ClNO2 — CID 2927766

IUPAC2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-15-8-10-17(11-9-15)18(20)21-13-12-19(2)14-16-6-4-3-5-7-16;/h3-11H,12-14H2,1-2H3;1H
InChIKeySVXRCADCNVECAU-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.71
Rot. Bonds6

About 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride

2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride (PubChem CID 2927766) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride
PubChem CID2927766
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-15-8-10-17(11-9-15)18(20)21-13-12-19(2)14-16-6-4-3-5-7-16;/h3-11H,12-14H2,1-2H3;1H
InChIKeySVXRCADCNVECAU-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride (CID 2927766) is 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride is Cc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1.Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride?
The InChIKey is SVXRCADCNVECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.ClH/c1-15-8-10-17(11-9-15)18(20)21-13-12-19(2)14-16-6-4-3-5-7-16;/h3-11H,12-14H2,1-2H3;1H.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride?
2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 2927766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).