3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride

C13H18ClNO2 — CID 3060076

IUPAC3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride
SMILESCC1(C)CC(NCc2ccccc2)C(=O)O1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-13(2)8-11(12(15)16-13)14-9-10-6-4-3-5-7-10;/h3-7,11,14H,8-9H2,1-2H3;1H
InChIKeyKTGZBTRGGJDOLE-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.29
Rot. Bonds3

About 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride

3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride (PubChem CID 3060076) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride.

Molecular Properties

Compound Name3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride
PubChem CID3060076
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride
SMILESCC1(C)CC(NCc2ccccc2)C(=O)O1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-13(2)8-11(12(15)16-13)14-9-10-6-4-3-5-7-10;/h3-7,11,14H,8-9H2,1-2H3;1H
InChIKeyKTGZBTRGGJDOLE-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride?
The IUPAC name of 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride (CID 3060076) is 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride.
What is the SMILES notation for 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride?
The canonical SMILES for 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride is CC1(C)CC(NCc2ccccc2)C(=O)O1.Cl.
What is the InChIKey of 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride?
The InChIKey is KTGZBTRGGJDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-13(2)8-11(12(15)16-13)14-9-10-6-4-3-5-7-10;/h3-7,11,14H,8-9H2,1-2H3;1H.
What are the key properties of 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride?
3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5,5-dimethyloxolan-2-one;hydrochloride is sourced from PubChem (CID 3060076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).