2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile

C19H27N3 — CID 88974628

IUPAC2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile
SMILESC=CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C#N)c1)/N=C\C
InChIInChI=1S/C19H27N3/c1-8-21-22(9-2)13-15-10-16(18(3,4)5)12-17(11-15)19(6,7)14-20/h8-12H,2,13H2,1,3-7H3/b21-8-
InChIKeyDZAKDGWMCQGZPL-WNFQYIGGSA-N
MW297.45 g/mol
LogP4.74
Rot. Bonds5

About 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile

2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 88974628) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile
PubChem CID88974628
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile
SMILESC=CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C#N)c1)/N=C\C
InChIInChI=1S/C19H27N3/c1-8-21-22(9-2)13-15-10-16(18(3,4)5)12-17(11-15)19(6,7)14-20/h8-12H,2,13H2,1,3-7H3/b21-8-
InChIKeyDZAKDGWMCQGZPL-WNFQYIGGSA-N
XLogP4.74
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile (CID 88974628) is 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile is C=CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C#N)c1)/N=C\C.
What is the InChIKey of 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is DZAKDGWMCQGZPL-WNFQYIGGSA-N. The full InChI is InChI=1S/C19H27N3/c1-8-21-22(9-2)13-15-10-16(18(3,4)5)12-17(11-15)19(6,7)14-20/h8-12H,2,13H2,1,3-7H3/b21-8-.
What are the key properties of 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile?
2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 297.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[[ethenyl-[(Z)-ethylideneamino]amino]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 88974628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).