6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile

C18H28N2 — CID 106709354

IUPAC6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1ccccc1C(C)(C)C
InChIInChI=1S/C18H28N2/c1-17(2,3)15-10-6-7-11-16(15)20-13-9-8-12-18(4,5)14-19/h6-7,10-11,20H,8-9,12-13H2,1-5H3
InChIKeyZCAYIDJCAVELOB-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.12
Rot. Bonds6

About 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile

6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile (PubChem CID 106709354) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
PubChem CID106709354
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1ccccc1C(C)(C)C
InChIInChI=1S/C18H28N2/c1-17(2,3)15-10-6-7-11-16(15)20-13-9-8-12-18(4,5)14-19/h6-7,10-11,20H,8-9,12-13H2,1-5H3
InChIKeyZCAYIDJCAVELOB-UHFFFAOYSA-N
XLogP5.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile (CID 106709354) is 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNc1ccccc1C(C)(C)C.
What is the InChIKey of 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile?
The InChIKey is ZCAYIDJCAVELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-17(2,3)15-10-6-7-11-16(15)20-13-9-8-12-18(4,5)14-19/h6-7,10-11,20H,8-9,12-13H2,1-5H3.
What are the key properties of 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile?
6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile has a molecular weight of 272.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butylanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).