4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile

C16H15N3 — CID 81277086

IUPAC4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile
SMILESCc1cc(N2Cc3ccc(N)cc3C2)ccc1C#N
InChIInChI=1S/C16H15N3/c1-11-6-16(5-3-12(11)8-17)19-9-13-2-4-15(18)7-14(13)10-19/h2-7H,9-10,18H2,1H3
InChIKeyJDCOYXXLWVUYPR-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.97
Rot. Bonds1

About 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile

4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile (PubChem CID 81277086) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile
PubChem CID81277086
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile
SMILESCc1cc(N2Cc3ccc(N)cc3C2)ccc1C#N
InChIInChI=1S/C16H15N3/c1-11-6-16(5-3-12(11)8-17)19-9-13-2-4-15(18)7-14(13)10-19/h2-7H,9-10,18H2,1H3
InChIKeyJDCOYXXLWVUYPR-UHFFFAOYSA-N
XLogP2.97
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 24810857
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
CID 81304180
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
CID 114524492
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164
4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile
CID 81277104
2-(3-fluoro-4-methoxyphenyl)-1,3-dihydroisoindol-5-amine
CID 43380983
2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 43175747
4-(2,2-dimethylmorpholin-4-yl)-2-methylbenzonitrile
CID 81282144
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile (CID 81277086) is 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile is Cc1cc(N2Cc3ccc(N)cc3C2)ccc1C#N.
What is the InChIKey of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile?
The InChIKey is JDCOYXXLWVUYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c1-11-6-16(5-3-12(11)8-17)19-9-13-2-4-15(18)7-14(13)10-19/h2-7H,9-10,18H2,1H3.
What are the key properties of 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile?
4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile has a molecular weight of 249.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81277086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).