4-(butan-2-yloxymethyl)-2-methoxybenzonitrile

C13H17NO2 — CID 106788590

IUPAC4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
SMILESCCC(C)OCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17NO2/c1-4-10(2)16-9-11-5-6-12(8-14)13(7-11)15-3/h5-7,10H,4,9H2,1-3H3
InChIKeyYMELSMSLBFLJDX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.88
Rot. Bonds5

About 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile

4-(butan-2-yloxymethyl)-2-methoxybenzonitrile (PubChem CID 106788590) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
PubChem CID106788590
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
SMILESCCC(C)OCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H17NO2/c1-4-10(2)16-9-11-5-6-12(8-14)13(7-11)15-3/h5-7,10H,4,9H2,1-3H3
InChIKeyYMELSMSLBFLJDX-UHFFFAOYSA-N
XLogP2.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
CID 106792150
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile (CID 106788590) is 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile is CCC(C)OCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile?
The InChIKey is YMELSMSLBFLJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10(2)16-9-11-5-6-12(8-14)13(7-11)15-3/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile?
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-yloxymethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 106788590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).