N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline

C21H19Cl2N3 — CID 123495257

IUPACN-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
SMILESCc1cc(Cl)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3/c1-15-12-19(22)21(20(23)13-15)25-24-17-8-10-18(11-9-17)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b25-24+
InChIKeyUESITHLPQRCGTN-OCOZRVBESA-N
MW384.31 g/mol
LogP7.35
Rot. Bonds5

About N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline

N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline (PubChem CID 123495257) has the molecular formula C21H19Cl2N3 and a molecular weight of 384.31 g/mol. Its IUPAC name is N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
PubChem CID123495257
Molecular FormulaC21H19Cl2N3
Molecular Weight384.31 g/mol
Exact Mass383.10
IUPAC NameN-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
SMILESCc1cc(Cl)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3/c1-15-12-19(22)21(20(23)13-15)25-24-17-8-10-18(11-9-17)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b25-24+
InChIKeyUESITHLPQRCGTN-OCOZRVBESA-N
XLogP7.35
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[[4-[benzyl(methyl)amino]phenyl]diazenyl]aniline
CID 149144793
N-benzyl-N-methyl-4-[[4-(pentyldiazenyl)phenyl]diazenyl]aniline
CID 87500130
N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
CID 135966530
N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
CID 87610236
N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 22090322
N-benzyl-N-methyl-4-phenylaniline
CID 23459365
zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride
CID 138401802
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
CID 87610265
zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
CID 170842119
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
CID 138402450
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610304

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline?
The IUPAC name of N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline (CID 123495257) is N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline.
What is the SMILES notation for N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline?
The canonical SMILES for N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline is Cc1cc(Cl)c(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline?
The InChIKey is UESITHLPQRCGTN-OCOZRVBESA-N. The full InChI is InChI=1S/C21H19Cl2N3/c1-15-12-19(22)21(20(23)13-15)25-24-17-8-10-18(11-9-17)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b25-24+.
What are the key properties of N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline?
N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline has a molecular weight of 384.31 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline is sourced from PubChem (CID 123495257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).