5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one

C17H18N2O — CID 157017376

IUPAC5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(CCN)cc3)ccc2C1=O
InChIInChI=1S/C17H18N2O/c1-19-11-15-10-14(6-7-16(15)17(19)20)13-4-2-12(3-5-13)8-9-18/h2-7,10H,8-9,11,18H2,1H3
InChIKeyRPMVKWAUISURFL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.44
Rot. Bonds3

About 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one

5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one (PubChem CID 157017376) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
PubChem CID157017376
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(CCN)cc3)ccc2C1=O
InChIInChI=1S/C17H18N2O/c1-19-11-15-10-14(6-7-16(15)17(19)20)13-4-2-12(3-5-13)8-9-18/h2-7,10H,8-9,11,18H2,1H3
InChIKeyRPMVKWAUISURFL-UHFFFAOYSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one (CID 157017376) is 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3ccc(CCN)cc3)ccc2C1=O.
What is the InChIKey of 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is RPMVKWAUISURFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-19-11-15-10-14(6-7-16(15)17(19)20)13-4-2-12(3-5-13)8-9-18/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one?
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 157017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).