3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile

C14H20N2O2 — CID 107466948

IUPAC3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCOCC(Nc1c(C#N)cccc1OC)C(C)C
InChIInChI=1S/C14H20N2O2/c1-10(2)12(9-17-3)16-14-11(8-15)6-5-7-13(14)18-4/h5-7,10,12,16H,9H2,1-4H3
InChIKeyMAJWXMNQZARDGC-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.65
Rot. Bonds6

About 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile

3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile (PubChem CID 107466948) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
PubChem CID107466948
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCOCC(Nc1c(C#N)cccc1OC)C(C)C
InChIInChI=1S/C14H20N2O2/c1-10(2)12(9-17-3)16-14-11(8-15)6-5-7-13(14)18-4/h5-7,10,12,16H,9H2,1-4H3
InChIKeyMAJWXMNQZARDGC-UHFFFAOYSA-N
XLogP2.65
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
N-(2-cyano-6-methoxyphenyl)propane-2-sulfonamide
CID 107468255
2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
CID 107466745
2-[1-(furan-2-yl)propylamino]-3-methoxybenzonitrile
CID 107466817

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile (CID 107466948) is 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile is COCC(Nc1c(C#N)cccc1OC)C(C)C.
What is the InChIKey of 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile?
The InChIKey is MAJWXMNQZARDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)12(9-17-3)16-14-11(8-15)6-5-7-13(14)18-4/h5-7,10,12,16H,9H2,1-4H3.
What are the key properties of 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile?
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 107466948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).