4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

C12H17N3O — CID 104711661

IUPAC4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C12H17N3O/c1-9(8-16-3)15(2)12-6-10(7-13)4-5-11(12)14/h4-6,9H,8,14H2,1-3H3
InChIKeyWWUHWJWXDKNDDV-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.61
Rot. Bonds4

About 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (PubChem CID 104711661) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
PubChem CID104711661
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1cc(C#N)ccc1N
InChIInChI=1S/C12H17N3O/c1-9(8-16-3)15(2)12-6-10(7-13)4-5-11(12)14/h4-6,9H,8,14H2,1-3H3
InChIKeyWWUHWJWXDKNDDV-UHFFFAOYSA-N
XLogP1.61
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
2-N-(1-methoxypropan-2-yl)-2-N-methylbenzene-1,2-diamine
CID 61449915
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-N-(1-methoxypropan-2-yl)-4-N-methylpyridine-3,4-diamine
CID 61450034
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (CID 104711661) is 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is COCC(C)N(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The InChIKey is WWUHWJWXDKNDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(8-16-3)15(2)12-6-10(7-13)4-5-11(12)14/h4-6,9H,8,14H2,1-3H3.
What are the key properties of 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 104711661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).