4-(propan-2-yloxymethyl)benzonitrile

C11H13NO — CID 15647231

IUPAC4-(propan-2-yloxymethyl)benzonitrile
SMILESCC(C)OCc1ccc(C#N)cc1
InChIInChI=1S/C11H13NO/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3
InChIKeyCYQBCIOVXWBFEK-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.48
Rot. Bonds3

About 4-(propan-2-yloxymethyl)benzonitrile

4-(propan-2-yloxymethyl)benzonitrile (PubChem CID 15647231) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-(propan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(propan-2-yloxymethyl)benzonitrile
PubChem CID15647231
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-(propan-2-yloxymethyl)benzonitrile
SMILESCC(C)OCc1ccc(C#N)cc1
InChIInChI=1S/C11H13NO/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3
InChIKeyCYQBCIOVXWBFEK-UHFFFAOYSA-N
XLogP2.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
3-methyl-5-(propan-2-yloxymethyl)benzonitrile
CID 159553333
1-(methoxymethyl)-4-(propan-2-yloxymethyl)benzene
CID 70670788
6-(propan-2-yloxymethyl)pyridine-3-carbonitrile
CID 58495606
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
CID 139633770
4-(2-hydroxypropyl)benzonitrile
CID 66671297

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-yloxymethyl)benzonitrile?
The IUPAC name of 4-(propan-2-yloxymethyl)benzonitrile (CID 15647231) is 4-(propan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 4-(propan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 4-(propan-2-yloxymethyl)benzonitrile is CC(C)OCc1ccc(C#N)cc1.
What is the InChIKey of 4-(propan-2-yloxymethyl)benzonitrile?
The InChIKey is CYQBCIOVXWBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3.
What are the key properties of 4-(propan-2-yloxymethyl)benzonitrile?
4-(propan-2-yloxymethyl)benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 15647231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).