2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride

C20H25ClN2O — CID 23724193

IUPAC2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride
SMILESCC(C)CCNC1c2ccccc2C(=O)N1Cc1ccccc1.Cl
InChIInChI=1S/C20H24N2O.ClH/c1-15(2)12-13-21-19-17-10-6-7-11-18(17)20(23)22(19)14-16-8-4-3-5-9-16;/h3-11,15,19,21H,12-14H2,1-2H3;1H
InChIKeyDRIDDMUVNKQCTH-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.40
Rot. Bonds6

About 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride

2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride (PubChem CID 23724193) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride
PubChem CID23724193
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride
SMILESCC(C)CCNC1c2ccccc2C(=O)N1Cc1ccccc1.Cl
InChIInChI=1S/C20H24N2O.ClH/c1-15(2)12-13-21-19-17-10-6-7-11-18(17)20(23)22(19)14-16-8-4-3-5-9-16;/h3-11,15,19,21H,12-14H2,1-2H3;1H
InChIKeyDRIDDMUVNKQCTH-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride (CID 23724193) is 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride is CC(C)CCNC1c2ccccc2C(=O)N1Cc1ccccc1.Cl.
What is the InChIKey of 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride?
The InChIKey is DRIDDMUVNKQCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O.ClH/c1-15(2)12-13-21-19-17-10-6-7-11-18(17)20(23)22(19)14-16-8-4-3-5-9-16;/h3-11,15,19,21H,12-14H2,1-2H3;1H.
What are the key properties of 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride?
2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride has a molecular weight of 344.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 23724193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).