2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C19H21Br — CID 107127474

IUPAC2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(C(Br)C2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21Br/c1-2-14-7-9-16(10-8-14)19(20)18-12-11-15-5-3-4-6-17(15)13-18/h3-10,18-19H,2,11-13H2,1H3
InChIKeyIAIWFECQYNVOMX-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.49
Rot. Bonds3

About 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 107127474) has the molecular formula C19H21Br and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID107127474
Molecular FormulaC19H21Br
Molecular Weight329.28 g/mol
Exact Mass328.08
IUPAC Name2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(C(Br)C2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21Br/c1-2-14-7-9-16(10-8-14)19(20)18-12-11-15-5-3-4-6-17(15)13-18/h3-10,18-19H,2,11-13H2,1H3
InChIKeyIAIWFECQYNVOMX-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene 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-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 107127474) is 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is CCc1ccc(C(Br)C2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IAIWFECQYNVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br/c1-2-14-7-9-16(10-8-14)19(20)18-12-11-15-5-3-4-6-17(15)13-18/h3-10,18-19H,2,11-13H2,1H3.
What are the key properties of 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 329.28 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 107127474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).