2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile

C13H17NO — CID 54516875

IUPAC2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
SMILESCOc1cc(CC(C)C)ccc1CC#N
InChIInChI=1S/C13H17NO/c1-10(2)8-11-4-5-12(6-7-14)13(9-11)15-3/h4-5,9-10H,6,8H2,1-3H3
InChIKeyYNABLQNMHZJCHH-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile

2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile (PubChem CID 54516875) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
PubChem CID54516875
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
SMILESCOc1cc(CC(C)C)ccc1CC#N
InChIInChI=1S/C13H17NO/c1-10(2)8-11-4-5-12(6-7-14)13(9-11)15-3/h4-5,9-10H,6,8H2,1-3H3
InChIKeyYNABLQNMHZJCHH-UHFFFAOYSA-N
XLogP2.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile (CID 54516875) is 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile is COc1cc(CC(C)C)ccc1CC#N.
What is the InChIKey of 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile?
The InChIKey is YNABLQNMHZJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)8-11-4-5-12(6-7-14)13(9-11)15-3/h4-5,9-10H,6,8H2,1-3H3.
What are the key properties of 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile?
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile has a molecular weight of 203.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile is sourced from PubChem (CID 54516875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).