3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid

C19H32N2O3 — CID 175874350

IUPAC3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid
SMILESCCCCCCC(C)c1ccc(C(=O)O)c(OCCN(C)C)c1N
InChIInChI=1S/C19H32N2O3/c1-5-6-7-8-9-14(2)15-10-11-16(19(22)23)18(17(15)20)24-13-12-21(3)4/h10-11,14H,5-9,12-13,20H2,1-4H3,(H,22,23)
InChIKeyZSVGGGPOJSGGDW-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.98
Rot. Bonds11

About 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid

3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid (PubChem CID 175874350) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid
PubChem CID175874350
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid
SMILESCCCCCCC(C)c1ccc(C(=O)O)c(OCCN(C)C)c1N
InChIInChI=1S/C19H32N2O3/c1-5-6-7-8-9-14(2)15-10-11-16(19(22)23)18(17(15)20)24-13-12-21(3)4/h10-11,14H,5-9,12-13,20H2,1-4H3,(H,22,23)
InChIKeyZSVGGGPOJSGGDW-UHFFFAOYSA-N
XLogP3.98
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

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CID 70524236
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2-[(2S)-nonan-2-yl]-4-(5-pentyl-2-pyridinyl)benzoic acid
CID 70440597
4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid
CID 70516401
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
1-[2-(dimethylamino)ethoxy]isoquinoline-5-carboxylic acid
CID 82569729
4-methyl-3-octan-2-ylphthalic acid
CID 69472032
2-amino-3-octoxybenzoic acid
CID 113333300
4-amino-2-nonoxybenzoic acid
CID 106954713
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
CID 57159982

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid?
The IUPAC name of 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid (CID 175874350) is 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid.
What is the SMILES notation for 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid?
The canonical SMILES for 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid is CCCCCCC(C)c1ccc(C(=O)O)c(OCCN(C)C)c1N.
What is the InChIKey of 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid?
The InChIKey is ZSVGGGPOJSGGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-5-6-7-8-9-14(2)15-10-11-16(19(22)23)18(17(15)20)24-13-12-21(3)4/h10-11,14H,5-9,12-13,20H2,1-4H3,(H,22,23).
What are the key properties of 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid?
3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid has a molecular weight of 336.48 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid is sourced from PubChem (CID 175874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).