N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine

C10H23IN2 — CID 155118462

IUPACN'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine
SMILESCCNCCN(I)CCC(C)(C)C
InChIInChI=1S/C10H23IN2/c1-5-12-7-9-13(11)8-6-10(2,3)4/h12H,5-9H2,1-4H3
InChIKeyVGQOLMJKPYAKEU-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.68
Rot. Bonds6

About N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine

N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine (PubChem CID 155118462) has the molecular formula C10H23IN2 and a molecular weight of 298.21 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine
PubChem CID155118462
Molecular FormulaC10H23IN2
Molecular Weight298.21 g/mol
Exact Mass298.09
IUPAC NameN'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine
SMILESCCNCCN(I)CCC(C)(C)C
InChIInChI=1S/C10H23IN2/c1-5-12-7-9-13(11)8-6-10(2,3)4/h12H,5-9H2,1-4H3
InChIKeyVGQOLMJKPYAKEU-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine?
The IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine (CID 155118462) is N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine is CCNCCN(I)CCC(C)(C)C.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine?
The InChIKey is VGQOLMJKPYAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23IN2/c1-5-12-7-9-13(11)8-6-10(2,3)4/h12H,5-9H2,1-4H3.
What are the key properties of N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine?
N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine has a molecular weight of 298.21 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N-ethyl-N'-iodoethane-1,2-diamine is sourced from PubChem (CID 155118462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).