2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile

C17H26N2O2 — CID 63685486

IUPAC2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
SMILESCCCOCCOCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-4-10-20-11-12-21-14-17(13-18,19-15(2)3)16-8-6-5-7-9-16/h5-9,15,19H,4,10-12,14H2,1-3H3
InChIKeyXKYHAMIHILOJSZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.85
Rot. Bonds10

About 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile

2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile (PubChem CID 63685486) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile.

Molecular Properties

Compound Name2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
PubChem CID63685486
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
SMILESCCCOCCOCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-4-10-20-11-12-21-14-17(13-18,19-15(2)3)16-8-6-5-7-9-16/h5-9,15,19H,4,10-12,14H2,1-3H3
InChIKeyXKYHAMIHILOJSZ-UHFFFAOYSA-N
XLogP2.85
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
2-(ethylamino)-2-phenyl-4-(2-propoxyethoxy)butanenitrile
CID 116692980
4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
3-[3-(2-methoxyethoxy)propoxy]-2-(methylamino)-2-phenylpropanenitrile
CID 103404528
4-(2-ethoxyethoxy)-2-(ethylamino)-2-phenylbutanenitrile
CID 116692834
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934
2-(ethylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanenitrile
CID 82958723
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 106204090

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile?
The IUPAC name of 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile (CID 63685486) is 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile.
What is the SMILES notation for 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile?
The canonical SMILES for 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile is CCCOCCOCC(C#N)(NC(C)C)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile?
The InChIKey is XKYHAMIHILOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-10-20-11-12-21-14-17(13-18,19-15(2)3)16-8-6-5-7-9-16/h5-9,15,19H,4,10-12,14H2,1-3H3.
What are the key properties of 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile?
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile has a molecular weight of 290.41 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile is sourced from PubChem (CID 63685486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).