4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile

C17H24N2O — CID 116692999

IUPAC4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCOCC1CCCC1)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-19-17(14-18,16-9-3-2-4-10-16)11-12-20-13-15-7-5-6-8-15/h2-4,9-10,15,19H,5-8,11-13H2,1H3
InChIKeyRNYZNBBZTCUSJR-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds7

About 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile

4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile (PubChem CID 116692999) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
PubChem CID116692999
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCOCC1CCCC1)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-19-17(14-18,16-9-3-2-4-10-16)11-12-20-13-15-7-5-6-8-15/h2-4,9-10,15,19H,5-8,11-13H2,1H3
InChIKeyRNYZNBBZTCUSJR-UHFFFAOYSA-N
XLogP3.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile?
The IUPAC name of 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile (CID 116692999) is 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile.
What is the SMILES notation for 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile?
The canonical SMILES for 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile is CNC(C#N)(CCOCC1CCCC1)c1ccccc1.
What is the InChIKey of 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile?
The InChIKey is RNYZNBBZTCUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-19-17(14-18,16-9-3-2-4-10-16)11-12-20-13-15-7-5-6-8-15/h2-4,9-10,15,19H,5-8,11-13H2,1H3.
What are the key properties of 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile?
4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile has a molecular weight of 272.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile is sourced from PubChem (CID 116692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).