2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol

C21H21BrO — CID 89408989

IUPAC2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol
SMILESCC(C)(C)c1cc(CBr)c(O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21BrO/c1-21(2,3)18-11-17(13-22)20(23)19(12-18)16-9-8-14-6-4-5-7-15(14)10-16/h4-12,23H,13H2,1-3H3
InChIKeyRVRBFSCKQQBZPI-UHFFFAOYSA-N
MW369.30 g/mol
LogP6.40
Rot. Bonds2

About 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol

2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol (PubChem CID 89408989) has the molecular formula C21H21BrO and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol.

Molecular Properties

Compound Name2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol
PubChem CID89408989
Molecular FormulaC21H21BrO
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol
SMILESCC(C)(C)c1cc(CBr)c(O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H21BrO/c1-21(2,3)18-11-17(13-22)20(23)19(12-18)16-9-8-14-6-4-5-7-15(14)10-16/h4-12,23H,13H2,1-3H3
InChIKeyRVRBFSCKQQBZPI-UHFFFAOYSA-N
XLogP6.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol with MolForge

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

Launch Full Analysis

Related Compounds

4-tert-butyl-2-naphthalen-2-ylphenol
CID 118868504
4-naphthalen-2-ylbenzene-1,2,3-triol
CID 54019836
2-(2-hydroxy-3-naphthalen-2-ylphenyl)-6-naphthalen-2-ylphenol
CID 24741043
4-[1-(4-hydroxyphenyl)-1-[4-(4-naphthalen-2-ylphenyl)phenyl]ethyl]phenol
CID 176584463
2,3-dibromo-6-naphthalen-2-ylphenol
CID 175066666
3-[4-[1-[4-(3-hydroxy-2-methylpropoxy)-3,5-dinaphthalen-2-ylphenyl]-1-phenylethyl]-2,6-dinaphthalen-2-ylphenoxy]-2-methylpropan-1-ol
CID 176584480
4-tert-butyl-2-[2-[5-tert-butyl-2-hydroxy-3-(2-methoxyphenyl)phenyl]ethyl]-6-(2-methoxyphenyl)phenol
CID 153304760
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
CID 550773
5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
CID 70227483
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol?
The IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol (CID 89408989) is 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol.
What is the SMILES notation for 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol?
The canonical SMILES for 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol is CC(C)(C)c1cc(CBr)c(O)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol?
The InChIKey is RVRBFSCKQQBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO/c1-21(2,3)18-11-17(13-22)20(23)19(12-18)16-9-8-14-6-4-5-7-15(14)10-16/h4-12,23H,13H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol?
2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol has a molecular weight of 369.30 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol is sourced from PubChem (CID 89408989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).