1-phenylpropane-1,3-diol;hydrobromide

C9H13BrO2 — CID 68975268

IUPAC1-phenylpropane-1,3-diol;hydrobromide
SMILESBr.OCCC(O)c1ccccc1
InChIInChI=1S/C9H12O2.BrH/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5,9-11H,6-7H2;1H
InChIKeyNKSCPAPVHNATMI-UHFFFAOYSA-N
MW233.10 g/mol
LogP1.68
Rot. Bonds3

About 1-phenylpropane-1,3-diol;hydrobromide

1-phenylpropane-1,3-diol;hydrobromide (PubChem CID 68975268) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 1-phenylpropane-1,3-diol;hydrobromide.

Molecular Properties

Compound Name1-phenylpropane-1,3-diol;hydrobromide
PubChem CID68975268
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name1-phenylpropane-1,3-diol;hydrobromide
SMILESBr.OCCC(O)c1ccccc1
InChIInChI=1S/C9H12O2.BrH/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5,9-11H,6-7H2;1H
InChIKeyNKSCPAPVHNATMI-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylpropane-1,3-diol
CID 572059
1-phenyldecane-1,10-diol
CID 15255187
3-amino-1-phenylpropan-1-ol;hydrochloride
CID 13013905
(1S)-3-amino-1-phenylpropan-1-ol;hydrochloride
CID 71743708
diphospazane;1-(4-phenylphenyl)propane-1,3-diol
CID 145407356
1,4,4-triphenylbutan-1-ol
CID 141326006
5-phenylpentane-1,2,5-triol
CID 82849671
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
(4R)-1-phenylpentane-1,4-diol
CID 13204353
(1S)-1-(4-iodophenyl)propane-1,3-diol
CID 71066511
(1S)-1-phenylpentan-1-ol
CID 6992754
5-chloro-1-phenylpentan-1-ol
CID 14449235

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropane-1,3-diol;hydrobromide?
The IUPAC name of 1-phenylpropane-1,3-diol;hydrobromide (CID 68975268) is 1-phenylpropane-1,3-diol;hydrobromide.
What is the SMILES notation for 1-phenylpropane-1,3-diol;hydrobromide?
The canonical SMILES for 1-phenylpropane-1,3-diol;hydrobromide is Br.OCCC(O)c1ccccc1.
What is the InChIKey of 1-phenylpropane-1,3-diol;hydrobromide?
The InChIKey is NKSCPAPVHNATMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.BrH/c10-7-6-9(11)8-4-2-1-3-5-8;/h1-5,9-11H,6-7H2;1H.
What are the key properties of 1-phenylpropane-1,3-diol;hydrobromide?
1-phenylpropane-1,3-diol;hydrobromide has a molecular weight of 233.10 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropane-1,3-diol;hydrobromide is sourced from PubChem (CID 68975268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).