1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol

C16H18BrNO2 — CID 105126440

IUPAC1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol
SMILESCc1cccc(OCCC(O)Cc2cncc(Br)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-12-3-2-4-16(7-12)20-6-5-15(19)9-13-8-14(17)11-18-10-13/h2-4,7-8,10-11,15,19H,5-6,9H2,1H3
InChIKeyLJGMSUGXXUJPJP-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.53
Rot. Bonds6

About 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol

1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol (PubChem CID 105126440) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol
PubChem CID105126440
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol
SMILESCc1cccc(OCCC(O)Cc2cncc(Br)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-12-3-2-4-16(7-12)20-6-5-15(19)9-13-8-14(17)11-18-10-13/h2-4,7-8,10-11,15,19H,5-6,9H2,1H3
InChIKeyLJGMSUGXXUJPJP-UHFFFAOYSA-N
XLogP3.53
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpyrazol-4-yl)-4-(3-methylphenoxy)butan-2-ol
CID 105082863
1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
6-methyl-1-(3-methylphenoxy)heptan-3-ol
CID 105085561
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
4-amino-1-(5-bromo-3-pyridinyl)butan-2-ol
CID 104802664
6-methyl-1-(3-methylphenoxy)hept-6-en-3-ol
CID 105127429
1-(3-methylphenoxy)hex-5-en-3-ol
CID 105081716
3-(3-methylphenoxy)-1-(4-methyl-3-pyridinyl)propan-1-ol
CID 105110886
1-(5-fluoro-2-methylphenyl)-4-(3-methylphenoxy)butan-2-ol
CID 105377568
4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107906
[2-(5-bromo-3-pyridinyl)-1-(3-propoxyphenyl)ethyl]hydrazine
CID 105334826
5-methyl-1-(3-methylphenoxy)octan-3-ol
CID 105089801

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol (CID 105126440) is 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol is Cc1cccc(OCCC(O)Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol?
The InChIKey is LJGMSUGXXUJPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-12-3-2-4-16(7-12)20-6-5-15(19)9-13-8-14(17)11-18-10-13/h2-4,7-8,10-11,15,19H,5-6,9H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol?
1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol has a molecular weight of 336.23 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol is sourced from PubChem (CID 105126440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).