1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine

C16H31N3O — CID 106564944

IUPAC1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine
SMILESCCCCCCC(C)Nc1nccn1CCCOCC
InChIInChI=1S/C16H31N3O/c1-4-6-7-8-10-15(3)18-16-17-11-13-19(16)12-9-14-20-5-2/h11,13,15H,4-10,12,14H2,1-3H3,(H,17,18)
InChIKeyYVVRLLIFHLGRRT-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.08
Rot. Bonds12

About 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine

1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine (PubChem CID 106564944) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine
PubChem CID106564944
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine
SMILESCCCCCCC(C)Nc1nccn1CCCOCC
InChIInChI=1S/C16H31N3O/c1-4-6-7-8-10-15(3)18-16-17-11-13-19(16)12-9-14-20-5-2/h11,13,15H,4-10,12,14H2,1-3H3,(H,17,18)
InChIKeyYVVRLLIFHLGRRT-UHFFFAOYSA-N
XLogP4.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.08
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 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine?
The IUPAC name of 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine (CID 106564944) is 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine.
What is the SMILES notation for 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine?
The canonical SMILES for 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine is CCCCCCC(C)Nc1nccn1CCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine?
The InChIKey is YVVRLLIFHLGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-6-7-8-10-15(3)18-16-17-11-13-19(16)12-9-14-20-5-2/h11,13,15H,4-10,12,14H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine?
1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine has a molecular weight of 281.44 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine is sourced from PubChem (CID 106564944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).