3-(dimethylamino)propylazanium benzoate

C12H20N2O2 — CID 162786641

IUPAC3-(dimethylamino)propylazanium benzoate
SMILESCN(C)CCC[NH3+].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H14N2/c8-7(9)6-4-2-1-3-5-6;1-7(2)5-3-4-6/h1-5H,(H,8,9);3-6H2,1-2H3
InChIKeyOTYPBQFCJVQMFE-UHFFFAOYSA-N
MW224.30 g/mol
LogP-0.77
Rot. Bonds4

About 3-(dimethylamino)propylazanium benzoate

3-(dimethylamino)propylazanium benzoate (PubChem CID 162786641) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(dimethylamino)propylazanium benzoate.

Molecular Properties

Compound Name3-(dimethylamino)propylazanium benzoate
PubChem CID162786641
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(dimethylamino)propylazanium benzoate
SMILESCN(C)CCC[NH3+].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H14N2/c8-7(9)6-4-2-1-3-5-6;1-7(2)5-3-4-6/h1-5H,(H,8,9);3-6H2,1-2H3
InChIKeyOTYPBQFCJVQMFE-UHFFFAOYSA-N
XLogP-0.77
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propylazanium benzoate?
The IUPAC name of 3-(dimethylamino)propylazanium benzoate (CID 162786641) is 3-(dimethylamino)propylazanium benzoate.
What is the SMILES notation for 3-(dimethylamino)propylazanium benzoate?
The canonical SMILES for 3-(dimethylamino)propylazanium benzoate is CN(C)CCC[NH3+].O=C([O-])c1ccccc1.
What is the InChIKey of 3-(dimethylamino)propylazanium benzoate?
The InChIKey is OTYPBQFCJVQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H14N2/c8-7(9)6-4-2-1-3-5-6;1-7(2)5-3-4-6/h1-5H,(H,8,9);3-6H2,1-2H3.
What are the key properties of 3-(dimethylamino)propylazanium benzoate?
3-(dimethylamino)propylazanium benzoate has a molecular weight of 224.30 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propylazanium benzoate is sourced from PubChem (CID 162786641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).