cyclohexylazanium benzoate

C13H19NO2 — CID 53431163

IUPACcyclohexylazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH3+]C1CCCCC1
InChIInChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5H,(H,8,9);6H,1-5,7H2
InChIKeyCIFYUXXXOJJPOL-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.61
Rot. Bonds1

About cyclohexylazanium benzoate

cyclohexylazanium benzoate (PubChem CID 53431163) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is cyclohexylazanium benzoate.

Molecular Properties

Compound Namecyclohexylazanium benzoate
PubChem CID53431163
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namecyclohexylazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH3+]C1CCCCC1
InChIInChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5H,(H,8,9);6H,1-5,7H2
InChIKeyCIFYUXXXOJJPOL-UHFFFAOYSA-N
XLogP0.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
Tetraethylammonium benzoate
CID 85637
4-(2-Aminoethyl)benzoic acid
CID 506066
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377
1,3-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 168412
(S)-30-(2-Amino-2-carboxyethyl)biphenyl-3-carboxylic acid
CID 46227024
3-(2-Aminoethyl)benzoic acid
CID 506077
4-Carboxy-L-phenylalanine
CID 1501862
(S)-3-(2-Amino-2-carboxyethyl)benzoic acid
CID 22854522

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium benzoate?
The IUPAC name of cyclohexylazanium benzoate (CID 53431163) is cyclohexylazanium benzoate.
What is the SMILES notation for cyclohexylazanium benzoate?
The canonical SMILES for cyclohexylazanium benzoate is O=C([O-])c1ccccc1.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium benzoate?
The InChIKey is CIFYUXXXOJJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5H,(H,8,9);6H,1-5,7H2.
What are the key properties of cyclohexylazanium benzoate?
cyclohexylazanium benzoate has a molecular weight of 221.30 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium benzoate is sourced from PubChem (CID 53431163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).