5-amino-2-decoxybenzoic acid

C17H27NO3 — CID 26242

IUPAC5-amino-2-decoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-21-16-11-10-14(18)13-15(16)17(19)20/h10-11,13H,2-9,12,18H2,1H3,(H,19,20)
InChIKeyJHDAGEWGMFQUAC-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.49
Rot. Bonds11

About 5-amino-2-decoxybenzoic acid

5-amino-2-decoxybenzoic acid (PubChem CID 26242) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-amino-2-decoxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-decoxybenzoic acid
PubChem CID26242
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name5-amino-2-decoxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-21-16-11-10-14(18)13-15(16)17(19)20/h10-11,13H,2-9,12,18H2,1H3,(H,19,20)
InChIKeyJHDAGEWGMFQUAC-UHFFFAOYSA-N
XLogP4.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-Aminosalicylic Acid
CID 4075
Mesalamine Hydrochloride
CID 201587
4-Amino-o-anisic acid
CID 75599
2-Butoxy-5-nitrobenzoic acid
CID 2992256
Methyl 5-amino-2-hydroxybenzoate
CID 135127
Metabutoxycaine
CID 19247
2-Methoxy-5-nitrobenzoic acid
CID 284163
6-Aminoflavone
CID 16217320
6-amino-4H-chromen-4-one
CID 19438826
Metabutoxycaine hydrochloride
CID 3047773
Methyl 2-(4-aminophenoxy)benzoate
CID 2763848
Methyl 3-amino-2-hydroxybenzoate
CID 12782444

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-decoxybenzoic acid?
The IUPAC name of 5-amino-2-decoxybenzoic acid (CID 26242) is 5-amino-2-decoxybenzoic acid.
What is the SMILES notation for 5-amino-2-decoxybenzoic acid?
The canonical SMILES for 5-amino-2-decoxybenzoic acid is CCCCCCCCCCOc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-decoxybenzoic acid?
The InChIKey is JHDAGEWGMFQUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-21-16-11-10-14(18)13-15(16)17(19)20/h10-11,13H,2-9,12,18H2,1H3,(H,19,20).
What are the key properties of 5-amino-2-decoxybenzoic acid?
5-amino-2-decoxybenzoic acid has a molecular weight of 293.41 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-decoxybenzoic acid is sourced from PubChem (CID 26242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).