N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine

C13H26N4 — CID 114132517

IUPACN'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCc1cncn1CC
InChIInChI=1S/C13H26N4/c1-5-12(3)16(4)8-7-14-9-13-10-15-11-17(13)6-2/h10-12,14H,5-9H2,1-4H3
InChIKeyHUAFNLVSDUXOJK-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.72
Rot. Bonds8

About N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine

N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 114132517) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine
PubChem CID114132517
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine
SMILESCCC(C)N(C)CCNCc1cncn1CC
InChIInChI=1S/C13H26N4/c1-5-12(3)16(4)8-7-14-9-13-10-15-11-17(13)6-2/h10-12,14H,5-9H2,1-4H3
InChIKeyHUAFNLVSDUXOJK-UHFFFAOYSA-N
XLogP1.72
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine (CID 114132517) is N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine is CCC(C)N(C)CCNCc1cncn1CC.
What is the InChIKey of N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is HUAFNLVSDUXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-5-12(3)16(4)8-7-14-9-13-10-15-11-17(13)6-2/h10-12,14H,5-9H2,1-4H3.
What are the key properties of N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine?
N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 238.38 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[(3-ethylimidazol-4-yl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 114132517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).