5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine

C21H25ClN2 — CID 87163235

IUPAC5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine
SMILESCCc1ccccc1/N=C(C)/C(CCCl)=N/c1ccccc1CC
InChIInChI=1S/C21H25ClN2/c1-4-17-10-6-8-12-20(17)23-16(3)19(14-15-22)24-21-13-9-7-11-18(21)5-2/h6-13H,4-5,14-15H2,1-3H3/b23-16+,24-19+
InChIKeyOQZDXFWMAVPHQT-FXSINEHXSA-N
MW340.90 g/mol
LogP6.31
Rot. Bonds7

About 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine

5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine (PubChem CID 87163235) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine.

Molecular Properties

Compound Name5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine
PubChem CID87163235
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine
SMILESCCc1ccccc1/N=C(C)/C(CCCl)=N/c1ccccc1CC
InChIInChI=1S/C21H25ClN2/c1-4-17-10-6-8-12-20(17)23-16(3)19(14-15-22)24-21-13-9-7-11-18(21)5-2/h6-13H,4-5,14-15H2,1-3H3/b23-16+,24-19+
InChIKeyOQZDXFWMAVPHQT-FXSINEHXSA-N
XLogP6.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.90
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylphenyl)iminopentanedioate
CID 8008003
N'-(2-ethylphenyl)butanimidamide
CID 63178290
cobalt;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dihydrobromide
CID 175255082
N-(2-ethylphenyl)-2,2,2-trifluoroethanimidoyl iodide
CID 14930845
dichloroiron;3-(2,6-diethylphenyl)iminobutan-2-one
CID 154027027
1-ethyl-2-isocyanatobenzene
CID 583486
4-tert-butyl-N'-(2-ethylphenyl)benzenecarboximidamide
CID 121403211
1-(chloromethyl)-2-ethylbenzene
CID 524243
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
diethyl-(2-ethylphenyl)imino-oxo-λ6-sulfane
CID 163908315
N'-(2-ethylphenyl)-N-phenylprop-2-enimidamide
CID 70178542
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine?
The IUPAC name of 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine (CID 87163235) is 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine.
What is the SMILES notation for 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine?
The canonical SMILES for 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine is CCc1ccccc1/N=C(C)/C(CCCl)=N/c1ccccc1CC.
What is the InChIKey of 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine?
The InChIKey is OQZDXFWMAVPHQT-FXSINEHXSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-4-17-10-6-8-12-20(17)23-16(3)19(14-15-22)24-21-13-9-7-11-18(21)5-2/h6-13H,4-5,14-15H2,1-3H3/b23-16+,24-19+.
What are the key properties of 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine?
5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine has a molecular weight of 340.90 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N,3-N-bis(2-ethylphenyl)pentane-2,3-diimine is sourced from PubChem (CID 87163235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).