2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol

C19H22N4O2 — CID 137251311

IUPAC2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol
SMILESCC(C)(C)c1cc(CCN=C=O)cc(/N=N/c2ccccc2N)c1O
InChIInChI=1S/C19H22N4O2/c1-19(2,3)14-10-13(8-9-21-12-24)11-17(18(14)25)23-22-16-7-5-4-6-15(16)20/h4-7,10-11,25H,8-9,20H2,1-3H3/b23-22+
InChIKeyPDSJNNWKMQYHPV-GHVJWSGMSA-N
MW338.41 g/mol
LogP4.57
Rot. Bonds5

About 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol

2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol (PubChem CID 137251311) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol.

Molecular Properties

Compound Name2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol
PubChem CID137251311
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol
SMILESCC(C)(C)c1cc(CCN=C=O)cc(/N=N/c2ccccc2N)c1O
InChIInChI=1S/C19H22N4O2/c1-19(2,3)14-10-13(8-9-21-12-24)11-17(18(14)25)23-22-16-7-5-4-6-15(16)20/h4-7,10-11,25H,8-9,20H2,1-3H3/b23-22+
InChIKeyPDSJNNWKMQYHPV-GHVJWSGMSA-N
XLogP4.57
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol?
The IUPAC name of 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol (CID 137251311) is 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol.
What is the SMILES notation for 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol?
The canonical SMILES for 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol is CC(C)(C)c1cc(CCN=C=O)cc(/N=N/c2ccccc2N)c1O.
What is the InChIKey of 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol?
The InChIKey is PDSJNNWKMQYHPV-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)14-10-13(8-9-21-12-24)11-17(18(14)25)23-22-16-7-5-4-6-15(16)20/h4-7,10-11,25H,8-9,20H2,1-3H3/b23-22+.
What are the key properties of 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol?
2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol has a molecular weight of 338.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)diazenyl]-6-tert-butyl-4-(2-isocyanatoethyl)phenol is sourced from PubChem (CID 137251311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).