N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine

C23H34ClN3 — CID 87161674

IUPACN'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine
SMILESCCc1cccc(CC)c1NCCN(Cl)CNc1c(CC)cccc1CC
InChIInChI=1S/C23H34ClN3/c1-5-18-11-9-12-19(6-2)22(18)25-15-16-27(24)17-26-23-20(7-3)13-10-14-21(23)8-4/h9-14,25-26H,5-8,15-17H2,1-4H3
InChIKeyTZDQNCTTYOYPDV-UHFFFAOYSA-N
MW388.00 g/mol
LogP5.87
Rot. Bonds11

About N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine

N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine (PubChem CID 87161674) has the molecular formula C23H34ClN3 and a molecular weight of 388.00 g/mol. Its IUPAC name is N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine
PubChem CID87161674
Molecular FormulaC23H34ClN3
Molecular Weight388.00 g/mol
Exact Mass387.24
IUPAC NameN'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine
SMILESCCc1cccc(CC)c1NCCN(Cl)CNc1c(CC)cccc1CC
InChIInChI=1S/C23H34ClN3/c1-5-18-11-9-12-19(6-2)22(18)25-15-16-27(24)17-26-23-20(7-3)13-10-14-21(23)8-4/h9-14,25-26H,5-8,15-17H2,1-4H3
InChIKeyTZDQNCTTYOYPDV-UHFFFAOYSA-N
XLogP5.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.00
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
CID 18441093
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;nickel(2+);dichloride
CID 18441097
2,6-diethyl-N-octylaniline
CID 63491055
N-[2-(2,6-diethylanilino)ethyl]-N'-(2,6-diethylphenyl)propane-1,3-diamine
CID 18441585
4-(2,6-diethylanilino)butan-1-ol
CID 62327687
2,6-diethyl-N-prop-2-enylaniline
CID 62328023
2,6-diethyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104562158
2-(2,6-diethylanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994657
2-(2,6-diethylanilino)-N,N-dipropylacetamide
CID 109006644
N'-[3-(2,6-diethylanilino)propyl]-N-(2,6-diethylphenyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 18441336
2,6-diethyl-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409479
1-chloro-3-[(2,6-diethylanilino)methoxy]propan-2-one
CID 88596050

Frequently Asked Questions

What is the IUPAC name of N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine (CID 87161674) is N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine is CCc1cccc(CC)c1NCCN(Cl)CNc1c(CC)cccc1CC.
What is the InChIKey of N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine?
The InChIKey is TZDQNCTTYOYPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3/c1-5-18-11-9-12-19(6-2)22(18)25-15-16-27(24)17-26-23-20(7-3)13-10-14-21(23)8-4/h9-14,25-26H,5-8,15-17H2,1-4H3.
What are the key properties of N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine?
N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine has a molecular weight of 388.00 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 87161674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).