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

C14H22ClNO2 — CID 67107729

IUPAC[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride
SMILESCCC(C)(CN(C)C)OC(=O)c1ccccc1.[Cl-].[H+]
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
LogP-0.31
Rot. Bonds5

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

[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride (PubChem CID 67107729) 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;hydron;chloride.

Molecular Properties

Compound Name[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride
PubChem CID67107729
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride
SMILESCCC(C)(CN(C)C)OC(=O)c1ccccc1.[Cl-].[H+]
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
XLogP-0.31
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 ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(dimethylamino)-2-methoxy-2-methyl-1-phenylpropan-1-one
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benzoic acid;1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-ol;dihydrate;hydrochloride
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(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559
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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride?
The IUPAC name of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride (CID 67107729) is [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride.
What is the SMILES notation for [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride?
The canonical SMILES for [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride is CCC(C)(CN(C)C)OC(=O)c1ccccc1.[Cl-].[H+].
What is the InChIKey of [1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride?
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;hydron;chloride?
[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride has a molecular weight of 271.79 g/mol, XLogP of -0.31, 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;hydron;chloride is sourced from PubChem (CID 67107729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).