3-methoxy-4-(3-methylbutan-2-yl)benzonitrile

C13H17NO — CID 166663498

IUPAC3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1C(C)C(C)C
InChIInChI=1S/C13H17NO/c1-9(2)10(3)12-6-5-11(8-14)7-13(12)15-4/h5-7,9-10H,1-4H3
InChIKeyFHZMSHKUSVFZMX-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.33
Rot. Bonds3

About 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile

3-methoxy-4-(3-methylbutan-2-yl)benzonitrile (PubChem CID 166663498) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
PubChem CID166663498
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
SMILESCOc1cc(C#N)ccc1C(C)C(C)C
InChIInChI=1S/C13H17NO/c1-9(2)10(3)12-6-5-11(8-14)7-13(12)15-4/h5-7,9-10H,1-4H3
InChIKeyFHZMSHKUSVFZMX-UHFFFAOYSA-N
XLogP3.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
CID 58046334
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
CID 104848354
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile?
The IUPAC name of 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile (CID 166663498) is 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile is COc1cc(C#N)ccc1C(C)C(C)C.
What is the InChIKey of 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile?
The InChIKey is FHZMSHKUSVFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(2)10(3)12-6-5-11(8-14)7-13(12)15-4/h5-7,9-10H,1-4H3.
What are the key properties of 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile?
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 166663498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).