3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile

C18H28N2O — CID 66227659

IUPAC3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(COCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-15(2)20-18(13-19,16-9-7-6-8-10-16)14-21-12-11-17(3,4)5/h6-10,15,20H,11-12,14H2,1-5H3
InChIKeyOVVUZMPRTBTHKA-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.86
Rot. Bonds7

About 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile

3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 66227659) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
PubChem CID66227659
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(COCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-15(2)20-18(13-19,16-9-7-6-8-10-16)14-21-12-11-17(3,4)5/h6-10,15,20H,11-12,14H2,1-5H3
InChIKeyOVVUZMPRTBTHKA-UHFFFAOYSA-N
XLogP3.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.86
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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Related Compounds

2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
CID 106666625
2-(ethylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanenitrile
CID 82958723
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934
4-(2-ethoxyethoxy)-2-(ethylamino)-2-phenylbutanenitrile
CID 116692834
2-(ethylamino)-2-phenyl-4-(2-propoxyethoxy)butanenitrile
CID 116692980
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
3-[3-(2-methoxyethoxy)propoxy]-2-(methylamino)-2-phenylpropanenitrile
CID 103404528
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile (CID 66227659) is 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)(COCCC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is OVVUZMPRTBTHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15(2)20-18(13-19,16-9-7-6-8-10-16)14-21-12-11-17(3,4)5/h6-10,15,20H,11-12,14H2,1-5H3.
What are the key properties of 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 288.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 66227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).