2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile

C15H20N2 — CID 170372522

IUPAC2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
SMILESCc1cc2c(cc1C(C)C)CN(CC#N)CC2
InChIInChI=1S/C15H20N2/c1-11(2)15-9-14-10-17(7-5-16)6-4-13(14)8-12(15)3/h8-9,11H,4,6-7,10H2,1-3H3
InChIKeyCKHICTYOIZCRRA-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.00
Rot. Bonds2

About 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile

2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile (PubChem CID 170372522) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
PubChem CID170372522
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
SMILESCc1cc2c(cc1C(C)C)CN(CC#N)CC2
InChIInChI=1S/C15H20N2/c1-11(2)15-9-14-10-17(7-5-16)6-4-13(14)8-12(15)3/h8-9,11H,4,6-7,10H2,1-3H3
InChIKeyCKHICTYOIZCRRA-UHFFFAOYSA-N
XLogP3.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile (CID 170372522) is 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile is Cc1cc2c(cc1C(C)C)CN(CC#N)CC2.
What is the InChIKey of 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
The InChIKey is CKHICTYOIZCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-11(2)15-9-14-10-17(7-5-16)6-4-13(14)8-12(15)3/h8-9,11H,4,6-7,10H2,1-3H3.
What are the key properties of 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile?
2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 170372522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).