3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile

C16H18N2 — CID 116997500

IUPAC3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile
SMILESCc1cnc2ccc(CC(C#N)C(C)C)cc2c1
InChIInChI=1S/C16H18N2/c1-11(2)15(9-17)8-13-4-5-16-14(7-13)6-12(3)10-18-16/h4-7,10-11,15H,8H2,1-3H3
InChIKeyCWGJXBZAYJFWTL-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.88
Rot. Bonds3

About 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile

3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile (PubChem CID 116997500) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile
PubChem CID116997500
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile
SMILESCc1cnc2ccc(CC(C#N)C(C)C)cc2c1
InChIInChI=1S/C16H18N2/c1-11(2)15(9-17)8-13-4-5-16-14(7-13)6-12(3)10-18-16/h4-7,10-11,15H,8H2,1-3H3
InChIKeyCWGJXBZAYJFWTL-UHFFFAOYSA-N
XLogP3.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile (CID 116997500) is 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile is Cc1cnc2ccc(CC(C#N)C(C)C)cc2c1.
What is the InChIKey of 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile?
The InChIKey is CWGJXBZAYJFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-11(2)15(9-17)8-13-4-5-16-14(7-13)6-12(3)10-18-16/h4-7,10-11,15H,8H2,1-3H3.
What are the key properties of 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile?
3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile has a molecular weight of 238.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile is sourced from PubChem (CID 116997500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).