butylazanium benzoate

C11H17NO2 — CID 66896600

IUPACbutylazanium benzoate
SMILESCCCC[NH3+].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H11N/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,8,9);2-5H2,1H3
InChIKeyQKDSMDYJJBJPQT-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.08
Rot. Bonds3

About butylazanium benzoate

butylazanium benzoate (PubChem CID 66896600) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is butylazanium benzoate.

Molecular Properties

Compound Namebutylazanium benzoate
PubChem CID66896600
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namebutylazanium benzoate
SMILESCCCC[NH3+].O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H11N/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,8,9);2-5H2,1H3
InChIKeyQKDSMDYJJBJPQT-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze butylazanium benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl peroxybenzoate
CID 11966
4-(Aminomethyl)Benzoic Acid
CID 65526
Ammonium Benzoate
CID 15830
Tributyltin benzoate
CID 16682834
Benzoate
CID 242
Acetyl benzoyl peroxide
CID 12568
Hydron benzoate
CID 20144841
Methyl 4-(aminomethyl)benzoate
CID 571728
Ethanol, 2-amino-, benzoate (1:1)
CID 20343
Benzoic acid, compd. with cyclohexanamine (1:1)
CID 197016
2-Aminoethanol;benzoic acid
CID 11535682
1,4-Benzenedicarboxylic acid, polymer with 1,6-hexanediamine and hexanedioic acid
CID 66636913

Frequently Asked Questions

What is the IUPAC name of butylazanium benzoate?
The IUPAC name of butylazanium benzoate (CID 66896600) is butylazanium benzoate.
What is the SMILES notation for butylazanium benzoate?
The canonical SMILES for butylazanium benzoate is CCCC[NH3+].O=C([O-])c1ccccc1.
What is the InChIKey of butylazanium benzoate?
The InChIKey is QKDSMDYJJBJPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H11N/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,8,9);2-5H2,1H3.
What are the key properties of butylazanium benzoate?
butylazanium benzoate has a molecular weight of 195.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium benzoate is sourced from PubChem (CID 66896600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).