2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile

C13H18N2O2 — CID 107466942

IUPAC2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
SMILESCCOCC(C)Nc1c(C#N)cccc1OC
InChIInChI=1S/C13H18N2O2/c1-4-17-9-10(2)15-13-11(8-14)6-5-7-12(13)16-3/h5-7,10,15H,4,9H2,1-3H3
InChIKeyPJOBYZQPKCQRTR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.40
Rot. Bonds6

About 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile

2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile (PubChem CID 107466942) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
PubChem CID107466942
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
SMILESCCOCC(C)Nc1c(C#N)cccc1OC
InChIInChI=1S/C13H18N2O2/c1-4-17-9-10(2)15-13-11(8-14)6-5-7-12(13)16-3/h5-7,10,15H,4,9H2,1-3H3
InChIKeyPJOBYZQPKCQRTR-UHFFFAOYSA-N
XLogP2.40
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-[1-(furan-2-yl)propylamino]-3-methoxybenzonitrile
CID 107466817
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 107466869
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
CID 107466745
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
2-[1-(1-ethylpyrazol-4-yl)ethylamino]-3-methoxybenzonitrile
CID 107466734

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile (CID 107466942) is 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile is CCOCC(C)Nc1c(C#N)cccc1OC.
What is the InChIKey of 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile?
The InChIKey is PJOBYZQPKCQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-17-9-10(2)15-13-11(8-14)6-5-7-12(13)16-3/h5-7,10,15H,4,9H2,1-3H3.
What are the key properties of 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile?
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).