4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline

C21H28ClN3O — CID 130285815

IUPAC4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline
SMILESCOc1c(/N=N/c2cc(Cl)ccc2N)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H28ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-24-17-12-14(22)8-9-16(17)23/h8-12H,23H2,1-7H3/b25-24+
InChIKeyWEJBMUIPVFGRQE-OCOZRVBESA-N
MW373.93 g/mol
LogP6.94
Rot. Bonds3

About 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline

4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline (PubChem CID 130285815) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline
PubChem CID130285815
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline
SMILESCOc1c(/N=N/c2cc(Cl)ccc2N)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H28ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-24-17-12-14(22)8-9-16(17)23/h8-12H,23H2,1-7H3/b25-24+
InChIKeyWEJBMUIPVFGRQE-OCOZRVBESA-N
XLogP6.94
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.93
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline?
The IUPAC name of 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline (CID 130285815) is 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline?
The canonical SMILES for 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline is COc1c(/N=N/c2cc(Cl)ccc2N)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline?
The InChIKey is WEJBMUIPVFGRQE-OCOZRVBESA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-24-17-12-14(22)8-9-16(17)23/h8-12H,23H2,1-7H3/b25-24+.
What are the key properties of 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline?
4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline has a molecular weight of 373.93 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-ditert-butyl-2-methoxyphenyl)diazenyl]aniline is sourced from PubChem (CID 130285815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).