N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine

C20H28IN3 — CID 89273977

IUPACN'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
SMILESCc1cccc(C)c1NCCN(I)CCNc1c(C)cccc1C
InChIInChI=1S/C20H28IN3/c1-15-7-5-8-16(2)19(15)22-11-13-24(21)14-12-23-20-17(3)9-6-10-18(20)4/h5-10,22-23H,11-14H2,1-4H3
InChIKeyPITUEQSXARXXHC-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.10
Rot. Bonds8

About N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine

N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine (PubChem CID 89273977) has the molecular formula C20H28IN3 and a molecular weight of 437.37 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
PubChem CID89273977
Molecular FormulaC20H28IN3
Molecular Weight437.37 g/mol
Exact Mass437.13
IUPAC NameN'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
SMILESCc1cccc(C)c1NCCN(I)CCNc1c(C)cccc1C
InChIInChI=1S/C20H28IN3/c1-15-7-5-8-16(2)19(15)22-11-13-24(21)14-12-23-20-17(3)9-6-10-18(20)4/h5-10,22-23H,11-14H2,1-4H3
InChIKeyPITUEQSXARXXHC-UHFFFAOYSA-N
XLogP5.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 87161768
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
N'-(2,6-dimethylphenyl)-N-propylethane-1,2-diamine
CID 54809643
N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine
CID 18441669
2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
CID 113333660
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]ethane-1,2-diamine;dichloride
CID 18441635
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine;dibromide
CID 18441668
N-tert-butyl-3-(2,6-dimethylanilino)propanamide
CID 109031328
N'-(2,6-dimethylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 54806140

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine?
The IUPAC name of N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine (CID 89273977) is N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine.
What is the SMILES notation for N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine?
The canonical SMILES for N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine is Cc1cccc(C)c1NCCN(I)CCNc1c(C)cccc1C.
What is the InChIKey of N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine?
The InChIKey is PITUEQSXARXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN3/c1-15-7-5-8-16(2)19(15)22-11-13-24(21)14-12-23-20-17(3)9-6-10-18(20)4/h5-10,22-23H,11-14H2,1-4H3.
What are the key properties of N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine?
N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine has a molecular weight of 437.37 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine is sourced from PubChem (CID 89273977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).