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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Related Compounds

3-N,3-N-bis(2-methylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80730138
2-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]acetamide
CID 80739194
3-N-ethyl-3-N-(2-ethylbutyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80731502
2-(3-amino-N-ethyl-5-propan-2-yloxyanilino)ethanol
CID 80730244
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propan-2-yloxybenzene-1,3-diamine
CID 102991115
3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
CID 80734657
3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80730638
3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
CID 80726034
3-[(4-amino-6-propan-2-yloxy-1,3,5-triazin-2-yl)-(2-methylpropyl)amino]propanenitrile
CID 80812627
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
3-N-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
3-N-(2-methoxyethyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80731070

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).