4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline

C21H20ClN5 — CID 90129084

IUPAC4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN5/c1-15-4-13-21(20(22)14-15)26-25-17-7-5-16(6-8-17)23-24-18-9-11-19(12-10-18)27(2)3/h4-14H,1-3H3/b24-23+,26-25+
InChIKeyRSZJPHPHQHHMGM-QSZPNPOGSA-N
MW377.88 g/mol
LogP7.55
Rot. Bonds5

About 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline

4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline (PubChem CID 90129084) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline
PubChem CID90129084
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN5/c1-15-4-13-21(20(22)14-15)26-25-17-7-5-16(6-8-17)23-24-18-9-11-19(12-10-18)27(2)3/h4-14H,1-3H3/b24-23+,26-25+
InChIKeyRSZJPHPHQHHMGM-QSZPNPOGSA-N
XLogP7.55
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline (CID 90129084) is 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline is Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)c(Cl)c1.
What is the InChIKey of 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline?
The InChIKey is RSZJPHPHQHHMGM-QSZPNPOGSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-15-4-13-21(20(22)14-15)26-25-17-7-5-16(6-8-17)23-24-18-9-11-19(12-10-18)27(2)3/h4-14H,1-3H3/b24-23+,26-25+.
What are the key properties of 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline?
4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline has a molecular weight of 377.88 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 90129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).