1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine

C26H25N — CID 87130946

IUPAC1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine
SMILESCCC(=C(N)c1c2ccccc2cc2ccccc12)c1ccc(CC)cc1
InChIInChI=1S/C26H25N/c1-3-18-13-15-19(16-14-18)22(4-2)26(27)25-23-11-7-5-9-20(23)17-21-10-6-8-12-24(21)25/h5-17H,3-4,27H2,1-2H3
InChIKeyKMSFIKJLBOZRKX-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.79
Rot. Bonds4

About 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine

1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine (PubChem CID 87130946) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine.

Molecular Properties

Compound Name1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine
PubChem CID87130946
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine
SMILESCCC(=C(N)c1c2ccccc2cc2ccccc12)c1ccc(CC)cc1
InChIInChI=1S/C26H25N/c1-3-18-13-15-19(16-14-18)22(4-2)26(27)25-23-11-7-5-9-20(23)17-21-10-6-8-12-24(21)25/h5-17H,3-4,27H2,1-2H3
InChIKeyKMSFIKJLBOZRKX-UHFFFAOYSA-N
XLogP6.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-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 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine?
The IUPAC name of 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine (CID 87130946) is 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine.
What is the SMILES notation for 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine?
The canonical SMILES for 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine is CCC(=C(N)c1c2ccccc2cc2ccccc12)c1ccc(CC)cc1.
What is the InChIKey of 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine?
The InChIKey is KMSFIKJLBOZRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N/c1-3-18-13-15-19(16-14-18)22(4-2)26(27)25-23-11-7-5-9-20(23)17-21-10-6-8-12-24(21)25/h5-17H,3-4,27H2,1-2H3.
What are the key properties of 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine?
1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine has a molecular weight of 351.49 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine is sourced from PubChem (CID 87130946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).