2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile

C18H26N2 — CID 43674341

IUPAC2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NC2CCCCCCC2)cc1
InChIInChI=1S/C18H26N2/c1-18(2,14-19)15-10-12-17(13-11-15)20-16-8-6-4-3-5-7-9-16/h10-13,16,20H,3-9H2,1-2H3
InChIKeyLMLAURWKKWDKDP-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.01
Rot. Bonds3

About 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile

2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile (PubChem CID 43674341) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile
PubChem CID43674341
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NC2CCCCCCC2)cc1
InChIInChI=1S/C18H26N2/c1-18(2,14-19)15-10-12-17(13-11-15)20-16-8-6-4-3-5-7-9-16/h10-13,16,20H,3-9H2,1-2H3
InChIKeyLMLAURWKKWDKDP-UHFFFAOYSA-N
XLogP5.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile (CID 43674341) is 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NC2CCCCCCC2)cc1.
What is the InChIKey of 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile?
The InChIKey is LMLAURWKKWDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-18(2,14-19)15-10-12-17(13-11-15)20-16-8-6-4-3-5-7-9-16/h10-13,16,20H,3-9H2,1-2H3.
What are the key properties of 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile?
2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile has a molecular weight of 270.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 43674341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).