4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

C13H19N3O — CID 113282602

IUPAC4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1cc(OC)ccc1C#N
InChIInChI=1S/C13H19N3O/c1-10(8-15-2)9-16-13-6-12(17-3)5-4-11(13)7-14/h4-6,10,15-16H,8-9H2,1-3H3
InChIKeyWCQMPLSADRVGJR-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.83
Rot. Bonds6

About 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (PubChem CID 113282602) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
PubChem CID113282602
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1cc(OC)ccc1C#N
InChIInChI=1S/C13H19N3O/c1-10(8-15-2)9-16-13-6-12(17-3)5-4-11(13)7-14/h4-6,10,15-16H,8-9H2,1-3H3
InChIKeyWCQMPLSADRVGJR-UHFFFAOYSA-N
XLogP1.83
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
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2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-(1-aminopropan-2-ylamino)-4-methoxybenzonitrile
CID 81304985
5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 115302990
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The IUPAC name of 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (CID 113282602) is 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is CNCC(C)CNc1cc(OC)ccc1C#N.
What is the InChIKey of 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The InChIKey is WCQMPLSADRVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(8-15-2)9-16-13-6-12(17-3)5-4-11(13)7-14/h4-6,10,15-16H,8-9H2,1-3H3.
What are the key properties of 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is sourced from PubChem (CID 113282602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).