2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine

C26H27NO — CID 18986937

IUPAC2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine
SMILESCc1cc(C)cc(COCC(N)C2c3ccccc3C=Cc3ccccc32)c1
InChIInChI=1S/C26H27NO/c1-18-13-19(2)15-20(14-18)16-28-17-25(27)26-23-9-5-3-7-21(23)11-12-22-8-4-6-10-24(22)26/h3-15,25-26H,16-17,27H2,1-2H3
InChIKeyMVLDBDSDAOAUMM-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.46
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine

2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine (PubChem CID 18986937) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine
PubChem CID18986937
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine
SMILESCc1cc(C)cc(COCC(N)C2c3ccccc3C=Cc3ccccc32)c1
InChIInChI=1S/C26H27NO/c1-18-13-19(2)15-20(14-18)16-28-17-25(27)26-23-9-5-3-7-21(23)11-12-22-8-4-6-10-24(22)26/h3-15,25-26H,16-17,27H2,1-2H3
InChIKeyMVLDBDSDAOAUMM-UHFFFAOYSA-N
XLogP5.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine 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 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine?
The IUPAC name of 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine (CID 18986937) is 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine is Cc1cc(C)cc(COCC(N)C2c3ccccc3C=Cc3ccccc32)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine?
The InChIKey is MVLDBDSDAOAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c1-18-13-19(2)15-20(14-18)16-28-17-25(27)26-23-9-5-3-7-21(23)11-12-22-8-4-6-10-24(22)26/h3-15,25-26H,16-17,27H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine?
2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine has a molecular weight of 369.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethanamine is sourced from PubChem (CID 18986937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).