N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride

C25H39Cl2FeN3 — CID 18441093

IUPACN'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
SMILESCCc1cccc(CC)c1NCCN(C)CCNc1c(CC)cccc1CC.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C25H39N3.2ClH.Fe/c1-6-20-12-10-13-21(7-2)24(20)26-16-18-28(5)19-17-27-25-22(8-3)14-11-15-23(25)9-4;;;/h10-15,26-27H,6-9,16-19H2,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyRYCNNUWEKZJWRU-UHFFFAOYSA-L
MW508.36 g/mol
LogP-0.60
Rot. Bonds12

About N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride

N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride (PubChem CID 18441093) has the molecular formula C25H39Cl2FeN3 and a molecular weight of 508.36 g/mol. Its IUPAC name is N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride.

Molecular Properties

Compound NameN'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
PubChem CID18441093
Molecular FormulaC25H39Cl2FeN3
Molecular Weight508.36 g/mol
Exact Mass507.19
IUPAC NameN'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
SMILESCCc1cccc(CC)c1NCCN(C)CCNc1c(CC)cccc1CC.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C25H39N3.2ClH.Fe/c1-6-20-12-10-13-21(7-2)24(20)26-16-18-28(5)19-17-27-25-22(8-3)14-11-15-23(25)9-4;;;/h10-15,26-27H,6-9,16-19H2,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyRYCNNUWEKZJWRU-UHFFFAOYSA-L
XLogP-0.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;nickel(2+);dichloride
CID 18441097
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]ethane-1,2-diamine;dichloride
CID 18441635
N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)ethane-1,2-diamine
CID 18441227
N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine
CID 87161674
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-(2,6-diethylanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994657
2,6-diethyl-N-prop-2-enylaniline
CID 62328023
N'-[3-(2,6-diethylanilino)propyl]-N-(2,6-diethylphenyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 18441336
2,6-diethyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104562158
N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 87161768

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride?
The IUPAC name of N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride (CID 18441093) is N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride.
What is the SMILES notation for N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride?
The canonical SMILES for N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride is CCc1cccc(CC)c1NCCN(C)CCNc1c(CC)cccc1CC.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride?
The InChIKey is RYCNNUWEKZJWRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H39N3.2ClH.Fe/c1-6-20-12-10-13-21(7-2)24(20)26-16-18-28(5)19-17-27-25-22(8-3)14-11-15-23(25)9-4;;;/h10-15,26-27H,6-9,16-19H2,1-5H3;2*1H;/q;;;+2/p-2.
What are the key properties of N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride?
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride has a molecular weight of 508.36 g/mol, XLogP of -0.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride is sourced from PubChem (CID 18441093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).