2-methyl-4-(2-methylpropoxy)benzonitrile

C12H15NO — CID 80502714

IUPAC2-methyl-4-(2-methylpropoxy)benzonitrile
SMILESCc1cc(OCC(C)C)ccc1C#N
InChIInChI=1S/C12H15NO/c1-9(2)8-14-12-5-4-11(7-13)10(3)6-12/h4-6,9H,8H2,1-3H3
InChIKeyHIHCKVYLICHUGP-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.90
Rot. Bonds3

About 2-methyl-4-(2-methylpropoxy)benzonitrile

2-methyl-4-(2-methylpropoxy)benzonitrile (PubChem CID 80502714) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropoxy)benzonitrile
PubChem CID80502714
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-methyl-4-(2-methylpropoxy)benzonitrile
SMILESCc1cc(OCC(C)C)ccc1C#N
InChIInChI=1S/C12H15NO/c1-9(2)8-14-12-5-4-11(7-13)10(3)6-12/h4-6,9H,8H2,1-3H3
InChIKeyHIHCKVYLICHUGP-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
6-[4-(2-methylpropoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 82517764
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
CID 90335721
CID 90335721
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
CID 82825564
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropoxy)benzonitrile?
The IUPAC name of 2-methyl-4-(2-methylpropoxy)benzonitrile (CID 80502714) is 2-methyl-4-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-methylpropoxy)benzonitrile is Cc1cc(OCC(C)C)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-methylpropoxy)benzonitrile?
The InChIKey is HIHCKVYLICHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(2)8-14-12-5-4-11(7-13)10(3)6-12/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methylpropoxy)benzonitrile?
2-methyl-4-(2-methylpropoxy)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 80502714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).