4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile

C17H17N3 — CID 156705995

IUPAC4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H17N3/c1-20(16-5-2-13(11-18)3-6-16)17-7-4-14-8-9-19-12-15(14)10-17/h2-7,10,19H,8-9,12H2,1H3
InChIKeyDFBLRXKCYUMQEA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.97
Rot. Bonds2

About 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile

4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile (PubChem CID 156705995) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile
PubChem CID156705995
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H17N3/c1-20(16-5-2-13(11-18)3-6-16)17-7-4-14-8-9-19-12-15(14)10-17/h2-7,10,19H,8-9,12H2,1H3
InChIKeyDFBLRXKCYUMQEA-UHFFFAOYSA-N
XLogP2.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile?
The IUPAC name of 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile (CID 156705995) is 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile is CN(c1ccc(C#N)cc1)c1ccc2c(c1)CNCC2.
What is the InChIKey of 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile?
The InChIKey is DFBLRXKCYUMQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-20(16-5-2-13(11-18)3-6-16)17-7-4-14-8-9-19-12-15(14)10-17/h2-7,10,19H,8-9,12H2,1H3.
What are the key properties of 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile?
4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]benzonitrile is sourced from PubChem (CID 156705995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).