[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride

C14H22ClNO2 — CID 10766

IUPAC[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride
SMILESCCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12;/h6-10H,5,11H2,1-4H3;1H
InChIKeyYCAXNWFCHTZUMD-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.00
Rot. Bonds5

About [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride

[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride (PubChem CID 10766) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride
PubChem CID10766
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride
SMILESCCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12;/h6-10H,5,11H2,1-4H3;1H
InChIKeyYCAXNWFCHTZUMD-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride?
The IUPAC name of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride (CID 10766) is [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride?
The canonical SMILES for [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride is CCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl.
What is the InChIKey of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride?
The InChIKey is YCAXNWFCHTZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12;/h6-10H,5,11H2,1-4H3;1H.
What are the key properties of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride?
[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydrochloride is sourced from PubChem (CID 10766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).