[3-bromo-4-(4-phenylbutoxy)phenyl]methanol

C17H19BrO2 — CID 114333931

IUPAC[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
SMILESOCc1ccc(OCCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19H,4-5,8,11,13H2
InChIKeyCGVGEBJBIJAAEK-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.34
Rot. Bonds7

About [3-bromo-4-(4-phenylbutoxy)phenyl]methanol

[3-bromo-4-(4-phenylbutoxy)phenyl]methanol (PubChem CID 114333931) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is [3-bromo-4-(4-phenylbutoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
PubChem CID114333931
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
SMILESOCc1ccc(OCCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19H,4-5,8,11,13H2
InChIKeyCGVGEBJBIJAAEK-UHFFFAOYSA-N
XLogP4.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
[3-bromo-4-(2-phenylethoxy)phenyl]methanol
CID 63050620
[3-bromo-4-(2-phenoxyethoxy)phenyl]methanol
CID 55146760
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
[3-bromo-4-(2-phenylethoxy)phenyl]methanamine;hydrochloride
CID 139210923
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
3,4-bis(4-phenylbutoxy)phenol
CID 146326357
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-phenylbutoxy)phenyl]methanol?
The IUPAC name of [3-bromo-4-(4-phenylbutoxy)phenyl]methanol (CID 114333931) is [3-bromo-4-(4-phenylbutoxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-4-(4-phenylbutoxy)phenyl]methanol?
The canonical SMILES for [3-bromo-4-(4-phenylbutoxy)phenyl]methanol is OCc1ccc(OCCCCc2ccccc2)c(Br)c1.
What is the InChIKey of [3-bromo-4-(4-phenylbutoxy)phenyl]methanol?
The InChIKey is CGVGEBJBIJAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,19H,4-5,8,11,13H2.
What are the key properties of [3-bromo-4-(4-phenylbutoxy)phenyl]methanol?
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol has a molecular weight of 335.24 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-phenylbutoxy)phenyl]methanol is sourced from PubChem (CID 114333931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).