1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

C13H22N4 — CID 106227949

IUPAC1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cncn1CC
InChIInChI=1S/C13H22N4/c1-4-7-11(5-2)16-12(8-14)13-9-15-10-17(13)6-3/h2,9-12,16H,4,6-8,14H2,1,3H3
InChIKeyNSSGBWDRDCQBEC-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.29
Rot. Bonds7

About 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106227949) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106227949
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cncn1CC
InChIInChI=1S/C13H22N4/c1-4-7-11(5-2)16-12(8-14)13-9-15-10-17(13)6-3/h2,9-12,16H,4,6-8,14H2,1,3H3
InChIKeyNSSGBWDRDCQBEC-UHFFFAOYSA-N
XLogP1.29
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 114416282
N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130411
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228337
N-cyclopropyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130610
1-(3-ethyl-1-methylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161042
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(3-ethylimidazol-4-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 66133270
N-(2,2-difluoroethyl)-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 115406189
N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
CID 106226313
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106227949) is 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cncn1CC.
What is the InChIKey of 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is NSSGBWDRDCQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-4-7-11(5-2)16-12(8-14)13-9-15-10-17(13)6-3/h2,9-12,16H,4,6-8,14H2,1,3H3.
What are the key properties of 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 234.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).