5-amino-2-butoxybenzoate

C11H14NO3- — CID 23167453

IUPAC5-amino-2-butoxybenzoate
SMILESCCCCOc1ccc(N)cc1C(=O)[O-]
InChIInChI=1S/C11H15NO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/p-1
InChIKeyFOHJNOOCTRAVRJ-UHFFFAOYSA-M
MW208.24 g/mol
LogP0.81
Rot. Bonds5

About 5-amino-2-butoxybenzoate

5-amino-2-butoxybenzoate (PubChem CID 23167453) has the molecular formula C11H14NO3- and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-amino-2-butoxybenzoate.

Molecular Properties

Compound Name5-amino-2-butoxybenzoate
PubChem CID23167453
Molecular FormulaC11H14NO3-
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name5-amino-2-butoxybenzoate
SMILESCCCCOc1ccc(N)cc1C(=O)[O-]
InChIInChI=1S/C11H15NO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/p-1
InChIKeyFOHJNOOCTRAVRJ-UHFFFAOYSA-M
XLogP0.81
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-2-butoxybenzamide
CID 61305277
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
methyl 5-amino-2-heptoxybenzoate
CID 61306699
zinc bis(2-butoxybenzoate)
CID 67242742
5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
CID 102030458
4-amino-2-nonoxybenzoic acid
CID 106954713
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
5-amino-N-butyl-2-ethoxybenzamide
CID 28689998
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
magnesium bis(2-decoxybenzoate)
CID 70413847
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butoxybenzoate?
The IUPAC name of 5-amino-2-butoxybenzoate (CID 23167453) is 5-amino-2-butoxybenzoate.
What is the SMILES notation for 5-amino-2-butoxybenzoate?
The canonical SMILES for 5-amino-2-butoxybenzoate is CCCCOc1ccc(N)cc1C(=O)[O-].
What is the InChIKey of 5-amino-2-butoxybenzoate?
The InChIKey is FOHJNOOCTRAVRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)/p-1.
What are the key properties of 5-amino-2-butoxybenzoate?
5-amino-2-butoxybenzoate has a molecular weight of 208.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butoxybenzoate is sourced from PubChem (CID 23167453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).