3-phenylpropylazanium acetate

C11H17NO2 — CID 67633985

IUPAC3-phenylpropylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCCc1ccccc1
InChIInChI=1S/C9H13N.C2H4O2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4/h1-3,5-6H,4,7-8,10H2;1H3,(H,3,4)
InChIKeyOICAIIQHVNWNSS-UHFFFAOYSA-N
MW195.26 g/mol
LogP-0.38
Rot. Bonds3

About 3-phenylpropylazanium acetate

3-phenylpropylazanium acetate (PubChem CID 67633985) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-phenylpropylazanium acetate.

Molecular Properties

Compound Name3-phenylpropylazanium acetate
PubChem CID67633985
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-phenylpropylazanium acetate
SMILESCC(=O)[O-].[NH3+]CCCc1ccccc1
InChIInChI=1S/C9H13N.C2H4O2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4/h1-3,5-6H,4,7-8,10H2;1H3,(H,3,4)
InChIKeyOICAIIQHVNWNSS-UHFFFAOYSA-N
XLogP-0.38
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
3-iodobenzoate;3-phenylpropylazanium
CID 139060545
5-phenylpentan-2-one
CID 16701
potassium 15-phenylpentadecanoate
CID 23717018
benzyltin(3+) triacetate
CID 161126164
butylbenzene;carbonic acid
CID 158278492
phenylmethanediazonium acetate
CID 162310066
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
carbonic acid;pentylbenzene
CID 157127683
S-(3-phenylpropyl) ethanethioate
CID 11008825
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropylazanium acetate?
The IUPAC name of 3-phenylpropylazanium acetate (CID 67633985) is 3-phenylpropylazanium acetate.
What is the SMILES notation for 3-phenylpropylazanium acetate?
The canonical SMILES for 3-phenylpropylazanium acetate is CC(=O)[O-].[NH3+]CCCc1ccccc1.
What is the InChIKey of 3-phenylpropylazanium acetate?
The InChIKey is OICAIIQHVNWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C2H4O2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4/h1-3,5-6H,4,7-8,10H2;1H3,(H,3,4).
What are the key properties of 3-phenylpropylazanium acetate?
3-phenylpropylazanium acetate has a molecular weight of 195.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropylazanium acetate is sourced from PubChem (CID 67633985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).