2-butoxy-5-morpholin-4-ylbenzoic acid

C15H21NO4 — CID 70668670

IUPAC2-butoxy-5-morpholin-4-ylbenzoic acid
SMILESCCCCOc1ccc(N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-3-8-20-14-5-4-12(11-13(14)15(17)18)16-6-9-19-10-7-16/h4-5,11H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyJJKKLYOPABBNGF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.40
Rot. Bonds6

About 2-butoxy-5-morpholin-4-ylbenzoic acid

2-butoxy-5-morpholin-4-ylbenzoic acid (PubChem CID 70668670) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-butoxy-5-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name2-butoxy-5-morpholin-4-ylbenzoic acid
PubChem CID70668670
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-butoxy-5-morpholin-4-ylbenzoic acid
SMILESCCCCOc1ccc(N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-2-3-8-20-14-5-4-12(11-13(14)15(17)18)16-6-9-19-10-7-16/h4-5,11H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyJJKKLYOPABBNGF-UHFFFAOYSA-N
XLogP2.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Metabutoxycaine
CID 19247
2-Acetoxy-5-(2-4-(trifluoromethyl)phenethylamino)benzoic acid
CID 23650190
Ammonium, diethylmethyl(2-(3-(2-octyloxybenzamido)benzoyloxy)ethyl)-, bromide
CID 3039963
Metabutoxycaine hydrochloride
CID 3047773
5-[(2-Ethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid
CID 665868
(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CID 44502485
Methyl 5-[2-[5-(dimethylamino)-2-methoxyphenyl]ethyl]-2-hydroxybenzoate
CID 44586838
5-Morpholin-4-yl-2-(2-phenylethoxy)benzamide
CID 145975535
2-(aminomethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]chromen-4-one;hydrochloride
CID 126484736
Methyl 3-[[4-(4-morpholinyl)phenoxy]methyl]benzoate
CID 155153754
Benzoic acid, 5-amino-2-butoxy-
CID 26237
Benzoic acid, 5-amino-2-propoxy-
CID 26306

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-morpholin-4-ylbenzoic acid?
The IUPAC name of 2-butoxy-5-morpholin-4-ylbenzoic acid (CID 70668670) is 2-butoxy-5-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 2-butoxy-5-morpholin-4-ylbenzoic acid?
The canonical SMILES for 2-butoxy-5-morpholin-4-ylbenzoic acid is CCCCOc1ccc(N2CCOCC2)cc1C(=O)O.
What is the InChIKey of 2-butoxy-5-morpholin-4-ylbenzoic acid?
The InChIKey is JJKKLYOPABBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-8-20-14-5-4-12(11-13(14)15(17)18)16-6-9-19-10-7-16/h4-5,11H,2-3,6-10H2,1H3,(H,17,18).
What are the key properties of 2-butoxy-5-morpholin-4-ylbenzoic acid?
2-butoxy-5-morpholin-4-ylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 70668670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).