4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid

C19H25N3O4 — CID 102321393

IUPAC4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid
SMILESNCCCOc1cc(-c2ccc(N)cc2)c(OCCCN)cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c20-7-1-9-25-17-12-16(19(23)24)18(26-10-2-8-21)11-15(17)13-3-5-14(22)6-4-13/h3-6,11-12H,1-2,7-10,20-22H2,(H,23,24)
InChIKeyKCVTUGGANRFBKA-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.09
Rot. Bonds10

About 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid

4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid (PubChem CID 102321393) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid
PubChem CID102321393
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid
SMILESNCCCOc1cc(-c2ccc(N)cc2)c(OCCCN)cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c20-7-1-9-25-17-12-16(19(23)24)18(26-10-2-8-21)11-15(17)13-3-5-14(22)6-4-13/h3-6,11-12H,1-2,7-10,20-22H2,(H,23,24)
InChIKeyKCVTUGGANRFBKA-UHFFFAOYSA-N
XLogP2.09
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene
CID 159188403
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
4-amino-2-nonoxybenzoic acid
CID 106954713
4-(4-aminophenyl)-2-fluoro-5-propoxyaniline
CID 175129917
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid?
The IUPAC name of 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid (CID 102321393) is 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid?
The canonical SMILES for 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid is NCCCOc1cc(-c2ccc(N)cc2)c(OCCCN)cc1C(=O)O.
What is the InChIKey of 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid?
The InChIKey is KCVTUGGANRFBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c20-7-1-9-25-17-12-16(19(23)24)18(26-10-2-8-21)11-15(17)13-3-5-14(22)6-4-13/h3-6,11-12H,1-2,7-10,20-22H2,(H,23,24).
What are the key properties of 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid?
4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid is sourced from PubChem (CID 102321393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).