3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile

C17H19N3O — CID 83005106

IUPAC3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
SMILESCC(C)Oc1cc(N(C)c2cccc(C#N)c2)ccc1N
InChIInChI=1S/C17H19N3O/c1-12(2)21-17-10-15(7-8-16(17)19)20(3)14-6-4-5-13(9-14)11-18/h4-10,12H,19H2,1-3H3
InChIKeyKQDKNSYWKMHLIR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.70
Rot. Bonds4

About 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile

3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile (PubChem CID 83005106) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
PubChem CID83005106
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
SMILESCC(C)Oc1cc(N(C)c2cccc(C#N)c2)ccc1N
InChIInChI=1S/C17H19N3O/c1-12(2)21-17-10-15(7-8-16(17)19)20(3)14-6-4-5-13(9-14)11-18/h4-10,12H,19H2,1-3H3
InChIKeyKQDKNSYWKMHLIR-UHFFFAOYSA-N
XLogP3.70
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.70
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-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile
CID 83005105
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
4-N-cyclopentyl-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
CID 83002795
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3-[(3-amino-2-pyridinyl)-methylamino]benzonitrile
CID 62983159
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
4-N-methyl-4-N-[(3-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83004680
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
CID 83005086
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile?
The IUPAC name of 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile (CID 83005106) is 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile.
What is the SMILES notation for 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile?
The canonical SMILES for 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile is CC(C)Oc1cc(N(C)c2cccc(C#N)c2)ccc1N.
What is the InChIKey of 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile?
The InChIKey is KQDKNSYWKMHLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12(2)21-17-10-15(7-8-16(17)19)20(3)14-6-4-5-13(9-14)11-18/h4-10,12H,19H2,1-3H3.
What are the key properties of 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile?
3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-methyl-3-propan-2-yloxyanilino)benzonitrile is sourced from PubChem (CID 83005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).