3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile

C19H20N2O — CID 7075602

IUPAC3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H20N2O/c1-19(2,3)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)18(21)12-13-20/h4-11,21H,12H2,1-3H3/b21-18+
InChIKeyCRFKINIBBMWIRL-DYTRJAOYSA-N
MW292.38 g/mol
LogP5.06
Rot. Bonds4

About 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile

3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile (PubChem CID 7075602) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile
PubChem CID7075602
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H20N2O/c1-19(2,3)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)18(21)12-13-20/h4-11,21H,12H2,1-3H3/b21-18+
InChIKeyCRFKINIBBMWIRL-DYTRJAOYSA-N
XLogP5.06
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
4-(4-ethanimidoylphenoxy)benzonitrile
CID 167189473
1-(4-tert-butylphenyl)ethanimine
CID 20718021
3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile
CID 154194608
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
bis[4-(4-tert-butylphenoxy)phenyl]diazene
CID 86182593
4-(4-tert-butylphenyl)-3-oxobutanenitrile
CID 82078625
(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819926
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile?
The IUPAC name of 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile (CID 7075602) is 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile.
What is the SMILES notation for 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile?
The canonical SMILES for 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile is [H]/N=C(\CC#N)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile?
The InChIKey is CRFKINIBBMWIRL-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2,3)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)18(21)12-13-20/h4-11,21H,12H2,1-3H3/b21-18+.
What are the key properties of 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile?
3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile has a molecular weight of 292.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenoxy)phenyl]-3-iminopropanenitrile is sourced from PubChem (CID 7075602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).