(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol

C13H17BrO2 — CID 107139423

IUPAC(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
SMILESCc1ccc(Br)cc1C(O)C1CCCOC1
InChIInChI=1S/C13H17BrO2/c1-9-4-5-11(14)7-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3
InChIKeyBCGMNERVIGEAOO-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.22
Rot. Bonds2

About (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol

(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol (PubChem CID 107139423) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
PubChem CID107139423
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
SMILESCc1ccc(Br)cc1C(O)C1CCCOC1
InChIInChI=1S/C13H17BrO2/c1-9-4-5-11(14)7-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3
InChIKeyBCGMNERVIGEAOO-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-2-methylphenyl)-(oxan-3-yl)methanol
CID 63899537
[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910
N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138948
(2,3-difluoro-4-methylphenyl)-(oxan-3-yl)methanol
CID 107512213
(4-bromophenyl)-(oxan-3-yl)methanol
CID 63015439
(4-methyl-3-pyridinyl)-(oxan-3-yl)methanol
CID 66273091
(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107136978
(2,5-dibromophenyl)-(oxolan-3-yl)methanol
CID 61277086
(2,4-difluoro-5-methylphenyl)-(oxan-3-yl)methanol
CID 79731520
(5-methoxy-2-methylphenyl)-(oxolan-3-yl)methanol
CID 175093118
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
(5-bromo-2-methylphenyl)-pyrrolidin-3-ylmethanol
CID 83693932

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol?
The IUPAC name of (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol (CID 107139423) is (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol?
The canonical SMILES for (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol is Cc1ccc(Br)cc1C(O)C1CCCOC1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol?
The InChIKey is BCGMNERVIGEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-4-5-11(14)7-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13,15H,2-3,6,8H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol?
(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol has a molecular weight of 285.18 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(oxan-3-yl)methanol is sourced from PubChem (CID 107139423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).