2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine

C22H43N3 — CID 101323554

IUPAC2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
SMILESCCCC/C=C/CCCCCCCCCCCC1NC=CN1CCN
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/h5-6,19,21-22,24H,2-4,7-18,20,23H2,1H3/b6-5+
InChIKeyNEPJHKBMQMSXFL-AATRIKPKSA-N
MW349.61 g/mol
LogP5.69
Rot. Bonds17

About 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine

2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine (PubChem CID 101323554) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
PubChem CID101323554
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
SMILESCCCC/C=C/CCCCCCCCCCCC1NC=CN1CCN
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/h5-6,19,21-22,24H,2-4,7-18,20,23H2,1H3/b6-5+
InChIKeyNEPJHKBMQMSXFL-AATRIKPKSA-N
XLogP5.69
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
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)-octadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323652
2-[2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323372
2-[2-[(E)-dec-3-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101322960
2-[2-[(E)-tridec-8-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327619
2-[2-[(E)-dodec-10-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323091
2-[2-[(E)-tridec-5-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327616
2-[2-[(E)-tridec-7-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327618
2-[2-[(E)-dodec-5-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327581
2-[2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327617
2-[2-[(E)-dec-4-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101327521
2-[2-[(E)-octadec-1-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323642
1-[2-[(E)-heptadec-7-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323508

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine (CID 101323554) is 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine is CCCC/C=C/CCCCCCCCCCCC1NC=CN1CCN.
What is the InChIKey of 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The InChIKey is NEPJHKBMQMSXFL-AATRIKPKSA-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/h5-6,19,21-22,24H,2-4,7-18,20,23H2,1H3/b6-5+.
What are the key properties of 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine has a molecular weight of 349.61 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine is sourced from PubChem (CID 101323554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).