3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile

C12H16N2O — CID 94474811

IUPAC3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
SMILESCOC[C@H](C)Nc1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2O/c1-9-4-5-11(7-13)6-12(9)14-10(2)8-15-3/h4-6,10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyCMWDHLDQIUWJLD-JTQLQIEISA-N
MW204.27 g/mol
LogP2.31
Rot. Bonds4

About 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile

3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile (PubChem CID 94474811) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
PubChem CID94474811
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
SMILESCOC[C@H](C)Nc1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2O/c1-9-4-5-11(7-13)6-12(9)14-10(2)8-15-3/h4-6,10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyCMWDHLDQIUWJLD-JTQLQIEISA-N
XLogP2.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609
5-fluoro-N-[(2R)-1-methoxypropan-2-yl]-2-methylaniline
CID 94473006
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 62534108
3-(hex-5-en-2-ylamino)-4-methylbenzonitrile
CID 104586742
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline;hydrochloride
CID 126809410
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
3-(1-methoxypropan-2-ylamino)-4-methylbenzenesulfonamide
CID 62536999
2-(5-cyano-2-methylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 103760436

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile (CID 94474811) is 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile is COC[C@H](C)Nc1cc(C#N)ccc1C.
What is the InChIKey of 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile?
The InChIKey is CMWDHLDQIUWJLD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-4-5-11(7-13)6-12(9)14-10(2)8-15-3/h4-6,10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile?
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 94474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).