3-(benzylamino)-5-methyloxolan-2-one;hydrochloride

C12H16ClNO2 — CID 71455997

IUPAC3-(benzylamino)-5-methyloxolan-2-one;hydrochloride
SMILESCC1CC(NCc2ccccc2)C(=O)O1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-9-7-11(12(14)15-9)13-8-10-5-3-2-4-6-10;/h2-6,9,11,13H,7-8H2,1H3;1H
InChIKeyYKTGDLVWIQFRQO-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.90
Rot. Bonds3

About 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride

3-(benzylamino)-5-methyloxolan-2-one;hydrochloride (PubChem CID 71455997) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride.

Molecular Properties

Compound Name3-(benzylamino)-5-methyloxolan-2-one;hydrochloride
PubChem CID71455997
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(benzylamino)-5-methyloxolan-2-one;hydrochloride
SMILESCC1CC(NCc2ccccc2)C(=O)O1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-9-7-11(12(14)15-9)13-8-10-5-3-2-4-6-10;/h2-6,9,11,13H,7-8H2,1H3;1H
InChIKeyYKTGDLVWIQFRQO-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride?
The IUPAC name of 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride (CID 71455997) is 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride.
What is the SMILES notation for 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride?
The canonical SMILES for 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride is CC1CC(NCc2ccccc2)C(=O)O1.Cl.
What is the InChIKey of 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride?
The InChIKey is YKTGDLVWIQFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-9-7-11(12(14)15-9)13-8-10-5-3-2-4-6-10;/h2-6,9,11,13H,7-8H2,1H3;1H.
What are the key properties of 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride?
3-(benzylamino)-5-methyloxolan-2-one;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-methyloxolan-2-one;hydrochloride is sourced from PubChem (CID 71455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).