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

C16H17BrO2 — CID 63051637

IUPAC[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
SMILESOCc1ccc(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,4,7,10,12H2
InChIKeyJSOMRJJTYIFGAC-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.95
Rot. Bonds6

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

[3-bromo-4-(3-phenylpropoxy)phenyl]methanol (PubChem CID 63051637) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is [3-bromo-4-(3-phenylpropoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
PubChem CID63051637
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
SMILESOCc1ccc(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,4,7,10,12H2
InChIKeyJSOMRJJTYIFGAC-UHFFFAOYSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.95
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-(4-phenylbutoxy)phenyl]methanol
CID 114333931
[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
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
[3-bromo-4-(2-phenylethoxy)phenyl]methanamine;hydrochloride
CID 139210923
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3-phenylpropoxy)phenyl]methanol?
The IUPAC name of [3-bromo-4-(3-phenylpropoxy)phenyl]methanol (CID 63051637) is [3-bromo-4-(3-phenylpropoxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-4-(3-phenylpropoxy)phenyl]methanol?
The canonical SMILES for [3-bromo-4-(3-phenylpropoxy)phenyl]methanol is OCc1ccc(OCCCc2ccccc2)c(Br)c1.
What is the InChIKey of [3-bromo-4-(3-phenylpropoxy)phenyl]methanol?
The InChIKey is JSOMRJJTYIFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18H,4,7,10,12H2.
What are the key properties of [3-bromo-4-(3-phenylpropoxy)phenyl]methanol?
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol has a molecular weight of 321.21 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3-phenylpropoxy)phenyl]methanol is sourced from PubChem (CID 63051637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).