3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile

C16H17N — CID 116931777

IUPAC3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H17N/c1-12(2)16(11-17)10-13-7-8-14-5-3-4-6-15(14)9-13/h3-9,12,16H,10H2,1-2H3
InChIKeyXZAGFSSVTNCWGW-UHFFFAOYSA-N
MW223.32 g/mol
LogP4.18
Rot. Bonds3

About 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile

3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile (PubChem CID 116931777) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
PubChem CID116931777
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H17N/c1-12(2)16(11-17)10-13-7-8-14-5-3-4-6-15(14)9-13/h3-9,12,16H,10H2,1-2H3
InChIKeyXZAGFSSVTNCWGW-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
2-methyl-3-naphthalen-2-ylpropane-1,1-diol
CID 20647932
2-(2-propan-2-ylpentyl)naphthalene
CID 173217624
2-(naphthalen-2-ylmethyl)-3-phenyliminopropanenitrile
CID 54295242
3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
CID 116931776
2-(2-nitropropyl)naphthalene
CID 102503616
2-(2-chlorobutyl)naphthalene
CID 21490588
2-[2-(2-butan-2-ylphenyl)-3-methylbutyl]naphthalene
CID 19927018
3-naphthalen-2-ylpropanenitrile
CID 13308301
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile?
The IUPAC name of 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile (CID 116931777) is 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile is CC(C)C(C#N)Cc1ccc2ccccc2c1.
What is the InChIKey of 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile?
The InChIKey is XZAGFSSVTNCWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N/c1-12(2)16(11-17)10-13-7-8-14-5-3-4-6-15(14)9-13/h3-9,12,16H,10H2,1-2H3.
What are the key properties of 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile?
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile has a molecular weight of 223.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile is sourced from PubChem (CID 116931777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).