2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine

C22H43N3 — CID 101323519

IUPAC2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCCCCCCCCC/C=C/CCCC1=NCCN1CCN
InChIInChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h13-14H,2-12,15-21,23H2,1H3/b14-13+
InChIKeyFAXXKQVEXCCKKH-BUHFOSPRSA-N
MW349.61 g/mol
LogP5.70
Rot. Bonds17

About 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine

2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine (PubChem CID 101323519) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
PubChem CID101323519
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCCCCCCCCC/C=C/CCCC1=NCCN1CCN
InChIInChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h13-14H,2-12,15-21,23H2,1H3/b14-13+
InChIKeyFAXXKQVEXCCKKH-BUHFOSPRSA-N
XLogP5.70
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-[2-[(E)-dec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101322944
2-[2-[(E)-tridec-11-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323193
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-(2-undec-1-enyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 170849372
2-[2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323609
2-[2-[(E)-non-4-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327479
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
2-[2-[(Z)-octadec-9-en-2-yl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 70199879

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine (CID 101323519) is 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine is CCCCCCCCCCCC/C=C/CCCC1=NCCN1CCN.
What is the InChIKey of 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The InChIKey is FAXXKQVEXCCKKH-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h13-14H,2-12,15-21,23H2,1H3/b14-13+.
What are the key properties of 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine has a molecular weight of 349.61 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine is sourced from PubChem (CID 101323519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).