2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate

C24H34N2O4 — CID 67897666

IUPAC2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N(C)C)cc1.Nc1ccccc1C(=O)O
InChIInChI=1S/C17H27NO2.C7H7NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;8-6-4-2-1-3-5(6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,8H2,(H,9,10)
InChIKeyAGURWBNQKYBNIH-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.09
Rot. Bonds9

About 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate

2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate (PubChem CID 67897666) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
PubChem CID67897666
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N(C)C)cc1.Nc1ccccc1C(=O)O
InChIInChI=1S/C17H27NO2.C7H7NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;8-6-4-2-1-3-5(6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,8H2,(H,9,10)
InChIKeyAGURWBNQKYBNIH-UHFFFAOYSA-N
XLogP5.09
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2-ethylhexyl benzoate
CID 90214866
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 4-(dimethylamino)-2-ethylbenzoate
CID 68919735
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 175396872
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate?
The IUPAC name of 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate (CID 67897666) is 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate is CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate?
The InChIKey is AGURWBNQKYBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C7H7NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;8-6-4-2-1-3-5(6)7(9)10/h9-12,14H,5-8,13H2,1-4H3;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate?
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate has a molecular weight of 414.55 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 67897666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).