(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine

C21H27Cl2N3 — CID 6476763

IUPAC(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N3/c1-16(2)5-4-6-17(3)9-10-25-21(14-26-12-11-24-15-26)19-8-7-18(22)13-20(19)23/h5,7-9,11-13,15,21,25H,4,6,10,14H2,1-3H3/b17-9+
InChIKeyXGEHEXQNEBQWGM-RQZCQDPDSA-N
MW392.37 g/mol
LogP6.21
Rot. Bonds9

About (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine

(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine (PubChem CID 6476763) has the molecular formula C21H27Cl2N3 and a molecular weight of 392.37 g/mol. Its IUPAC name is (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine
PubChem CID6476763
Molecular FormulaC21H27Cl2N3
Molecular Weight392.37 g/mol
Exact Mass391.16
IUPAC Name(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl2N3/c1-16(2)5-4-6-17(3)9-10-25-21(14-26-12-11-24-15-26)19-8-7-18(22)13-20(19)23/h5,7-9,11-13,15,21,25H,4,6,10,14H2,1-3H3/b17-9+
InChIKeyXGEHEXQNEBQWGM-RQZCQDPDSA-N
XLogP6.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The IUPAC name of (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine (CID 6476763) is (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine.
What is the SMILES notation for (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The canonical SMILES for (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The InChIKey is XGEHEXQNEBQWGM-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H27Cl2N3/c1-16(2)5-4-6-17(3)9-10-25-21(14-26-12-11-24-15-26)19-8-7-18(22)13-20(19)23/h5,7-9,11-13,15,21,25H,4,6,10,14H2,1-3H3/b17-9+.
What are the key properties of (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine?
(2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine has a molecular weight of 392.37 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-3,7-dimethylocta-2,6-dien-1-amine is sourced from PubChem (CID 6476763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).