2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol

C17H22ClN3O — CID 143940059

IUPAC2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(N/N=C2/C=CC(Cl)=CC2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-20-14-6-5-11(18)9-13(14)19/h5-9,13,21-22H,19H2,1-4H3/b20-14-
InChIKeyXHERTBAVQIGHGV-ZHZULCJRSA-N
MW319.84 g/mol
LogP3.79
Rot. Bonds2

About 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol

2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol (PubChem CID 143940059) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol
PubChem CID143940059
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(N/N=C2/C=CC(Cl)=CC2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-20-14-6-5-11(18)9-13(14)19/h5-9,13,21-22H,19H2,1-4H3/b20-14-
InChIKeyXHERTBAVQIGHGV-ZHZULCJRSA-N
XLogP3.79
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-(6-amino-3-ethylcyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4,6-ditert-butylphenol
CID 143036168
2,4-ditert-butyl-6-[(2Z)-2-(3-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenol
CID 145362108
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol (CID 143940059) is 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol is Cc1cc(N/N=C2/C=CC(Cl)=CC2N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol?
The InChIKey is XHERTBAVQIGHGV-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-20-14-6-5-11(18)9-13(14)19/h5-9,13,21-22H,19H2,1-4H3/b20-14-.
What are the key properties of 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol?
2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol has a molecular weight of 319.84 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(6-amino-4-chlorocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 143940059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).