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

C21H41N3 — CID 101323422

IUPAC1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
SMILESCCC/C=C/CCCCCCCCCCCC1NC=CN1C(C)N
InChIInChI=1S/C21H41N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-18-19-24(21)20(2)22/h5-6,18-21,23H,3-4,7-17,22H2,1-2H3/b6-5+
InChIKeyCLLLFJRDIIRWRK-AATRIKPKSA-N
MW335.58 g/mol
LogP5.64
Rot. Bonds15

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

1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine (PubChem CID 101323422) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
PubChem CID101323422
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
SMILESCCC/C=C/CCCCCCCCCCCC1NC=CN1C(C)N
InChIInChI=1S/C21H41N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-18-19-24(21)20(2)22/h5-6,18-21,23H,3-4,7-17,22H2,1-2H3/b6-5+
InChIKeyCLLLFJRDIIRWRK-AATRIKPKSA-N
XLogP5.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.64
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

1-[2-[(E)-non-5-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101322885
1-[2-[(E)-tetradec-8-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323252
1-[2-[(E)-heptadec-7-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323508
1-[2-[(E)-tridec-9-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328030
1-[2-[(E)-undec-3-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101322989
1-[2-[(E)-heptadec-11-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328198
1-[2-[(E)-octadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328248
1-[2-[(E)-tridec-2-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323172
1-[2-[(E)-heptadec-2-enyl]-1,2-dihydroimidazol-3-yl]ethanamine
CID 101323503
1-[2-[(E)-octadec-11-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328247
1-[2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328197
1-[2-[(E)-pentadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanol
CID 101328112

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The IUPAC name of 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine (CID 101323422) is 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine.
What is the SMILES notation for 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The canonical SMILES for 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine is CCC/C=C/CCCCCCCCCCCC1NC=CN1C(C)N.
What is the InChIKey of 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
The InChIKey is CLLLFJRDIIRWRK-AATRIKPKSA-N. The full InChI is InChI=1S/C21H41N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-18-19-24(21)20(2)22/h5-6,18-21,23H,3-4,7-17,22H2,1-2H3/b6-5+.
What are the key properties of 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine?
1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine has a molecular weight of 335.58 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-hexadec-12-enyl]-1,2-dihydroimidazol-3-yl]ethanamine is sourced from PubChem (CID 101323422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).