N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline

C16H16Cl3N3 — CID 86120497

IUPACN,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3N3/c1-3-22(4-2)13-7-5-12(6-8-13)20-21-16-14(18)9-11(17)10-15(16)19/h5-10H,3-4H2,1-2H3/b21-20+
InChIKeySVRTYNABOMOIQT-QZQOTICOSA-N
MW356.68 g/mol
LogP6.91
Rot. Bonds5

About N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline

N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline (PubChem CID 86120497) has the molecular formula C16H16Cl3N3 and a molecular weight of 356.68 g/mol. Its IUPAC name is N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
PubChem CID86120497
Molecular FormulaC16H16Cl3N3
Molecular Weight356.68 g/mol
Exact Mass355.04
IUPAC NameN,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3N3/c1-3-22(4-2)13-7-5-12(6-8-13)20-21-16-14(18)9-11(17)10-15(16)19/h5-10H,3-4H2,1-2H3/b21-20+
InChIKeySVRTYNABOMOIQT-QZQOTICOSA-N
XLogP6.91
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 56.91
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

N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 18720661
N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
CID 122360924
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
CID 123495257

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline (CID 86120497) is N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline?
The InChIKey is SVRTYNABOMOIQT-QZQOTICOSA-N. The full InChI is InChI=1S/C16H16Cl3N3/c1-3-22(4-2)13-7-5-12(6-8-13)20-21-16-14(18)9-11(17)10-15(16)19/h5-10H,3-4H2,1-2H3/b21-20+.
What are the key properties of N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline?
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline has a molecular weight of 356.68 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline is sourced from PubChem (CID 86120497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).