3-bromo-4-butylphenol

C10H13BrO — CID 20571557

IUPAC3-bromo-4-butylphenol
SMILESCCCCc1ccc(O)cc1Br
InChIInChI=1S/C10H13BrO/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7,12H,2-4H2,1H3
InChIKeySNQXWMYZQNPWEK-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.50
Rot. Bonds3

About 3-bromo-4-butylphenol

3-bromo-4-butylphenol (PubChem CID 20571557) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-bromo-4-butylphenol.

Molecular Properties

Compound Name3-bromo-4-butylphenol
PubChem CID20571557
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name3-bromo-4-butylphenol
SMILESCCCCc1ccc(O)cc1Br
InChIInChI=1S/C10H13BrO/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7,12H,2-4H2,1H3
InChIKeySNQXWMYZQNPWEK-UHFFFAOYSA-N
XLogP3.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-4-butylphenol 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-bromo-3-hexylphenol
CID 15007737
3-bromo-4-butylaniline
CID 126973176
3-butyl-4-(2-butyl-4-hydroxyphenyl)phenol
CID 23353932
4-tricosylbenzene-1,3-diol
CID 101133990
4-bromo-5-butyl-2-propylphenol
CID 118092192
3-bromo-4-(ethoxymethyl)phenol
CID 117219830
3-bromo-4-(hydroxymethyl)phenol
CID 54447662
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
3-methyl-4-octylphenol
CID 67863636
3-bromo-4-(sulfanylmethyl)phenol
CID 117219908
4-bromo-3-(3-hydroxypropyl)phenol
CID 66845048
3-bromo-4-decylbenzenethiol
CID 19016655

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butylphenol?
The IUPAC name of 3-bromo-4-butylphenol (CID 20571557) is 3-bromo-4-butylphenol.
What is the SMILES notation for 3-bromo-4-butylphenol?
The canonical SMILES for 3-bromo-4-butylphenol is CCCCc1ccc(O)cc1Br.
What is the InChIKey of 3-bromo-4-butylphenol?
The InChIKey is SNQXWMYZQNPWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7,12H,2-4H2,1H3.
What are the key properties of 3-bromo-4-butylphenol?
3-bromo-4-butylphenol has a molecular weight of 229.12 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butylphenol is sourced from PubChem (CID 20571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).