4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid

C17H28N2O3 — CID 70524236

IUPAC4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
SMILESCCCCOc1c(N)ccc(C(=O)O)c1C(C)N(CC)CC
InChIInChI=1S/C17H28N2O3/c1-5-8-11-22-16-14(18)10-9-13(17(20)21)15(16)12(4)19(6-2)7-3/h9-10,12H,5-8,11,18H2,1-4H3,(H,20,21)
InChIKeyNHPPLWQDKGULGX-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.55
Rot. Bonds9

About 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid

4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid (PubChem CID 70524236) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
PubChem CID70524236
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
SMILESCCCCOc1c(N)ccc(C(=O)O)c1C(C)N(CC)CC
InChIInChI=1S/C17H28N2O3/c1-5-8-11-22-16-14(18)10-9-13(17(20)21)15(16)12(4)19(6-2)7-3/h9-10,12H,5-8,11,18H2,1-4H3,(H,20,21)
InChIKeyNHPPLWQDKGULGX-UHFFFAOYSA-N
XLogP3.55
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.55
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

3-amino-2-pentoxybenzoic acid
CID 112579762
ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate
CID 175060457
2-amino-5-heptoxybenzoic acid
CID 54888058
2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
CID 121375638
4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
CID 139745157
3-amino-2-[2-(dimethylamino)ethoxy]-4-octan-2-ylbenzoic acid
CID 175874350
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
2-amino-5-propoxybenzoic acid
CID 12719187
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid?
The IUPAC name of 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid (CID 70524236) is 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid?
The canonical SMILES for 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid is CCCCOc1c(N)ccc(C(=O)O)c1C(C)N(CC)CC.
What is the InChIKey of 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid?
The InChIKey is NHPPLWQDKGULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-8-11-22-16-14(18)10-9-13(17(20)21)15(16)12(4)19(6-2)7-3/h9-10,12H,5-8,11,18H2,1-4H3,(H,20,21).
What are the key properties of 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid?
4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid is sourced from PubChem (CID 70524236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).