3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile

C16H25N3O — CID 80738390

IUPAC3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H25N3O/c1-12(2)11-19(7-5-6-17)15-8-14(18)9-16(10-15)20-13(3)4/h8-10,12-13H,5,7,11,18H2,1-4H3
InChIKeyIBGJQDFUTRRXCQ-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.43
Rot. Bonds7

About 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile

3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile (PubChem CID 80738390) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
PubChem CID80738390
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H25N3O/c1-12(2)11-19(7-5-6-17)15-8-14(18)9-16(10-15)20-13(3)4/h8-10,12-13H,5,7,11,18H2,1-4H3
InChIKeyIBGJQDFUTRRXCQ-UHFFFAOYSA-N
XLogP3.43
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile?
The IUPAC name of 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile (CID 80738390) is 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile.
What is the SMILES notation for 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile?
The canonical SMILES for 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile is CC(C)CN(CCC#N)c1cc(N)cc(OC(C)C)c1.
What is the InChIKey of 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile?
The InChIKey is IBGJQDFUTRRXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)11-19(7-5-6-17)15-8-14(18)9-16(10-15)20-13(3)4/h8-10,12-13H,5,7,11,18H2,1-4H3.
What are the key properties of 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile?
3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile has a molecular weight of 275.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile is sourced from PubChem (CID 80738390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).