2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione

C20H22N2O2 — CID 112801132

IUPAC2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
SMILESCc1ccccc1C(C)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O2/c1-14-8-3-4-9-16(14)15(2)21-12-7-13-22-19(23)17-10-5-6-11-18(17)20(22)24/h3-6,8-11,15,21H,7,12-13H2,1-2H3
InChIKeyDEAHIAVWQSUBCN-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.33
Rot. Bonds6

About 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione

2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione (PubChem CID 112801132) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
PubChem CID112801132
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
SMILESCc1ccccc1C(C)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22N2O2/c1-14-8-3-4-9-16(14)15(2)21-12-7-13-22-19(23)17-10-5-6-11-18(17)20(22)24/h3-6,8-11,15,21H,7,12-13H2,1-2H3
InChIKeyDEAHIAVWQSUBCN-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092
N-[1-(2-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43096146
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
6-[[(1S)-1-(2-methylphenyl)ethyl]amino]hexan-1-ol
CID 107703523
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
CID 119159724

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione (CID 112801132) is 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione is Cc1ccccc1C(C)NCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione?
The InChIKey is DEAHIAVWQSUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-8-3-4-9-16(14)15(2)21-12-7-13-22-19(23)17-10-5-6-11-18(17)20(22)24/h3-6,8-11,15,21H,7,12-13H2,1-2H3.
What are the key properties of 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione?
2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 112801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).