Benzenepropanol

C9H12O — CID 31234

IUPAC3-phenylpropan-1-ol
SMILESC1=CC=C(C=C1)CCCO
InChIInChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyVAJVDSVGBWFCLW-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.90
Rot. Bonds3

About Benzenepropanol

Benzenepropanol (PubChem CID 31234) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-phenylpropan-1-ol.

Molecular Properties

Compound NameBenzenepropanol
PubChem CID31234
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-phenylpropan-1-ol
SMILESC1=CC=C(C=C1)CCCO
InChIInChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyVAJVDSVGBWFCLW-UHFFFAOYSA-N
XLogP1.90
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity74

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of Benzenepropanol?
The IUPAC name of Benzenepropanol (CID 31234) is 3-phenylpropan-1-ol.
What is the SMILES notation for Benzenepropanol?
The canonical SMILES for Benzenepropanol is C1=CC=C(C=C1)CCCO.
What is the InChIKey of Benzenepropanol?
The InChIKey is VAJVDSVGBWFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2.
What are the key properties of Benzenepropanol?
Benzenepropanol has a molecular weight of 136.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Benzenepropanol is sourced from PubChem (CID 31234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).