3-amino-4-(3-cyanopropoxy)benzoic acid

C11H12N2O3 — CID 43379771

IUPAC3-amino-4-(3-cyanopropoxy)benzoic acid
SMILESN#CCCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(11(14)15)7-9(10)13/h3-4,7H,1-2,6,13H2,(H,14,15)
InChIKeyLPGWOORGFRNBEX-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.65
Rot. Bonds5

About 3-amino-4-(3-cyanopropoxy)benzoic acid

3-amino-4-(3-cyanopropoxy)benzoic acid (PubChem CID 43379771) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-amino-4-(3-cyanopropoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-cyanopropoxy)benzoic acid
PubChem CID43379771
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-amino-4-(3-cyanopropoxy)benzoic acid
SMILESN#CCCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(11(14)15)7-9(10)13/h3-4,7H,1-2,6,13H2,(H,14,15)
InChIKeyLPGWOORGFRNBEX-UHFFFAOYSA-N
XLogP1.65
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.65
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-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
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-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-cyanopropoxy)benzoic acid?
The IUPAC name of 3-amino-4-(3-cyanopropoxy)benzoic acid (CID 43379771) is 3-amino-4-(3-cyanopropoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-cyanopropoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(3-cyanopropoxy)benzoic acid is N#CCCCOc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(3-cyanopropoxy)benzoic acid?
The InChIKey is LPGWOORGFRNBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(11(14)15)7-9(10)13/h3-4,7H,1-2,6,13H2,(H,14,15).
What are the key properties of 3-amino-4-(3-cyanopropoxy)benzoic acid?
3-amino-4-(3-cyanopropoxy)benzoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-cyanopropoxy)benzoic acid is sourced from PubChem (CID 43379771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).