N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine

C20H29NO — CID 123949739

IUPACN-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine
SMILESC=CC(C(C)=CC(=CC)OC)C(C)CNCc1ccccc1
InChIInChI=1S/C20H29NO/c1-6-19(22-5)13-16(3)20(7-2)17(4)14-21-15-18-11-9-8-10-12-18/h6-13,17,20-21H,2,14-15H2,1,3-5H3
InChIKeyOLUNVHZHFVXFDJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.71
Rot. Bonds9

About N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine

N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine (PubChem CID 123949739) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine
PubChem CID123949739
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC NameN-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine
SMILESC=CC(C(C)=CC(=CC)OC)C(C)CNCc1ccccc1
InChIInChI=1S/C20H29NO/c1-6-19(22-5)13-16(3)20(7-2)17(4)14-21-15-18-11-9-8-10-12-18/h6-13,17,20-21H,2,14-15H2,1,3-5H3
InChIKeyOLUNVHZHFVXFDJ-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine?
The IUPAC name of N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine (CID 123949739) is N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine.
What is the SMILES notation for N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine?
The canonical SMILES for N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine is C=CC(C(C)=CC(=CC)OC)C(C)CNCc1ccccc1.
What is the InChIKey of N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine?
The InChIKey is OLUNVHZHFVXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-6-19(22-5)13-16(3)20(7-2)17(4)14-21-15-18-11-9-8-10-12-18/h6-13,17,20-21H,2,14-15H2,1,3-5H3.
What are the key properties of N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine?
N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine has a molecular weight of 299.46 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-ethenyl-6-methoxy-2,4-dimethylocta-4,6-dien-1-amine is sourced from PubChem (CID 123949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).