4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile

C17H17N3 — CID 114524492

IUPAC4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCc3cccc(N)c3C2)ccc1C#N
InChIInChI=1S/C17H17N3/c1-12-9-15(6-5-14(12)10-18)20-8-7-13-3-2-4-17(19)16(13)11-20/h2-6,9H,7-8,11,19H2,1H3
InChIKeyXXSLSRBPURSMBN-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds1

About 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile

4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile (PubChem CID 114524492) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
PubChem CID114524492
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCc3cccc(N)c3C2)ccc1C#N
InChIInChI=1S/C17H17N3/c1-12-9-15(6-5-14(12)10-18)20-8-7-13-3-2-4-17(19)16(13)11-20/h2-6,9H,7-8,11,19H2,1H3
InChIKeyXXSLSRBPURSMBN-UHFFFAOYSA-N
XLogP3.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
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

4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonitrile
CID 114524411
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
4-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylbenzonitrile
CID 81277086
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-(4-fluoro-3-methylphenyl)-1,3-dihydroisoindol-4-amine
CID 62812209
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile
CID 114885032
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
CID 114524382
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
2-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524501

Frequently Asked Questions

What is the IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile (CID 114524492) is 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile is Cc1cc(N2CCc3cccc(N)c3C2)ccc1C#N.
What is the InChIKey of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile?
The InChIKey is XXSLSRBPURSMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-12-9-15(6-5-14(12)10-18)20-8-7-13-3-2-4-17(19)16(13)11-20/h2-6,9H,7-8,11,19H2,1H3.
What are the key properties of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile?
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile is sourced from PubChem (CID 114524492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).