3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid

C15H16N2O3 — CID 60987478

IUPAC3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCCCc1ccncc1
InChIInChI=1S/C15H16N2O3/c16-13-10-12(15(18)19)3-4-14(13)20-9-1-2-11-5-7-17-8-6-11/h3-8,10H,1-2,9,16H2,(H,18,19)
InChIKeyUYNCSYJIIWBTRR-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.37
Rot. Bonds6

About 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid

3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid (PubChem CID 60987478) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
PubChem CID60987478
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCCCc1ccncc1
InChIInChI=1S/C15H16N2O3/c16-13-10-12(15(18)19)3-4-14(13)20-9-1-2-11-5-7-17-8-6-11/h3-8,10H,1-2,9,16H2,(H,18,19)
InChIKeyUYNCSYJIIWBTRR-UHFFFAOYSA-N
XLogP2.37
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.37
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-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591
5-chloro-2-(3-pyridin-4-ylpropoxy)aniline
CID 29006395
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-(3-pyridin-4-ylpropoxy)-6-(trifluoromethyl)pyridin-3-amine
CID 106748378
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The IUPAC name of 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid (CID 60987478) is 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid is Nc1cc(C(=O)O)ccc1OCCCc1ccncc1.
What is the InChIKey of 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The InChIKey is UYNCSYJIIWBTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-13-10-12(15(18)19)3-4-14(13)20-9-1-2-11-5-7-17-8-6-11/h3-8,10H,1-2,9,16H2,(H,18,19).
What are the key properties of 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid?
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid is sourced from PubChem (CID 60987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).