3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile

C16H28N2O — CID 57093872

IUPAC3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile
SMILESCC1CC(C)(C)N(COCCC#N)C2CCCCC12
InChIInChI=1S/C16H28N2O/c1-13-11-16(2,3)18(12-19-10-6-9-17)15-8-5-4-7-14(13)15/h13-15H,4-8,10-12H2,1-3H3
InChIKeyVRVVKTWXUBLBJA-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.55
Rot. Bonds4

About 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile

3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile (PubChem CID 57093872) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile.

Molecular Properties

Compound Name3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile
PubChem CID57093872
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile
SMILESCC1CC(C)(C)N(COCCC#N)C2CCCCC12
InChIInChI=1S/C16H28N2O/c1-13-11-16(2,3)18(12-19-10-6-9-17)15-8-5-4-7-14(13)15/h13-15H,4-8,10-12H2,1-3H3
InChIKeyVRVVKTWXUBLBJA-UHFFFAOYSA-N
XLogP3.55
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile?
The IUPAC name of 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile (CID 57093872) is 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile.
What is the SMILES notation for 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile?
The canonical SMILES for 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile is CC1CC(C)(C)N(COCCC#N)C2CCCCC12.
What is the InChIKey of 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile?
The InChIKey is VRVVKTWXUBLBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13-11-16(2,3)18(12-19-10-6-9-17)15-8-5-4-7-14(13)15/h13-15H,4-8,10-12H2,1-3H3.
What are the key properties of 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile?
3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile has a molecular weight of 264.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methoxy]propanenitrile is sourced from PubChem (CID 57093872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).