2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid

C17H25NO7 — CID 172709282

IUPAC2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid
SMILESCCOc1c(OCC)c(C(=O)O)c(OCC)c(CCCN)c1C(=O)O
InChIInChI=1S/C17H25NO7/c1-4-23-13-10(8-7-9-18)11(16(19)20)14(24-5-2)15(25-6-3)12(13)17(21)22/h4-9,18H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFAHVSVCHZYRSPX-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.17
Rot. Bonds11

About 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid

2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid (PubChem CID 172709282) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid
PubChem CID172709282
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid
SMILESCCOc1c(OCC)c(C(=O)O)c(OCC)c(CCCN)c1C(=O)O
InChIInChI=1S/C17H25NO7/c1-4-23-13-10(8-7-9-18)11(16(19)20)14(24-5-2)15(25-6-3)12(13)17(21)22/h4-9,18H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFAHVSVCHZYRSPX-UHFFFAOYSA-N
XLogP2.17
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005
3-(2-ethoxy-3,6-dimethylphenyl)propan-1-amine
CID 82266889
2,3,4-triethoxy-5,6-dihydroxybenzoic acid
CID 87861037
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid
CID 87859607
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
2-ethoxy-6-(ethoxycarbonylamino)-3-fluorobenzoic acid
CID 153384076
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
ethyl 2-(3-aminopropyl)pyridine-3-carboxylate
CID 70281941

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid?
The IUPAC name of 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid (CID 172709282) is 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid.
What is the SMILES notation for 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid?
The canonical SMILES for 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid is CCOc1c(OCC)c(C(=O)O)c(OCC)c(CCCN)c1C(=O)O.
What is the InChIKey of 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid?
The InChIKey is FAHVSVCHZYRSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-4-23-13-10(8-7-9-18)11(16(19)20)14(24-5-2)15(25-6-3)12(13)17(21)22/h4-9,18H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid?
2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid has a molecular weight of 355.39 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid is sourced from PubChem (CID 172709282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).