3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile

C16H17N — CID 116931776

IUPAC3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1cccc2ccccc12
InChIInChI=1S/C16H17N/c1-12(2)15(11-17)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10H2,1-2H3
InChIKeyUZJRCYKHPCHSHZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP4.18
Rot. Bonds3

About 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile

3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile (PubChem CID 116931776) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
PubChem CID116931776
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1cccc2ccccc12
InChIInChI=1S/C16H17N/c1-12(2)15(11-17)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10H2,1-2H3
InChIKeyUZJRCYKHPCHSHZ-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

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanenitrile
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1-(2-chloro-4-methylhexyl)naphthalene
CID 114876690
(2R)-N-methyl-1-naphthalen-1-ylpropan-2-amine
CID 142942326
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
(2R)-2-methyl-3-naphthalen-1-ylpropan-1-amine
CID 37134613
2-(2-methoxyphenyl)-3-naphthalen-1-ylpropanenitrile
CID 82139768
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
N,4-dimethyl-3-(naphthalen-1-ylmethyl)pentan-2-amine
CID 62916002
N,3-dimethyl-2-(naphthalen-1-ylmethyl)butan-1-amine
CID 62528945
3-methoxy-N,4-dimethyl-1-naphthalen-1-ylpentan-2-amine
CID 116720031

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile?
The IUPAC name of 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile (CID 116931776) is 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile is CC(C)C(C#N)Cc1cccc2ccccc12.
What is the InChIKey of 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile?
The InChIKey is UZJRCYKHPCHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N/c1-12(2)15(11-17)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10H2,1-2H3.
What are the key properties of 3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile?
3-methyl-2-(naphthalen-1-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-1-ylmethyl)butanenitrile is sourced from PubChem (CID 116931776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).