3-amino-2-(4-cyanobutoxy)benzoic acid

C12H14N2O3 — CID 107077586

IUPAC3-amino-2-(4-cyanobutoxy)benzoic acid
SMILESN#CCCCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-7-2-1-3-8-17-11-9(12(15)16)5-4-6-10(11)14/h4-6H,1-3,8,14H2,(H,15,16)
InChIKeyVRYFHFHEPVBSJD-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.04
Rot. Bonds6

About 3-amino-2-(4-cyanobutoxy)benzoic acid

3-amino-2-(4-cyanobutoxy)benzoic acid (PubChem CID 107077586) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-amino-2-(4-cyanobutoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-cyanobutoxy)benzoic acid
PubChem CID107077586
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-amino-2-(4-cyanobutoxy)benzoic acid
SMILESN#CCCCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-7-2-1-3-8-17-11-9(12(15)16)5-4-6-10(11)14/h4-6H,1-3,8,14H2,(H,15,16)
InChIKeyVRYFHFHEPVBSJD-UHFFFAOYSA-N
XLogP2.04
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.04
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
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
3-amino-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 107077632
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-(6-hydroxyhexoxy)benzamide
CID 114011440
3-amino-2-(4-phenylbutoxy)benzamide
CID 107873607
3-amino-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 107077483
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-cyanobutoxy)benzoic acid?
The IUPAC name of 3-amino-2-(4-cyanobutoxy)benzoic acid (CID 107077586) is 3-amino-2-(4-cyanobutoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-cyanobutoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(4-cyanobutoxy)benzoic acid is N#CCCCCOc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(4-cyanobutoxy)benzoic acid?
The InChIKey is VRYFHFHEPVBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-7-2-1-3-8-17-11-9(12(15)16)5-4-6-10(11)14/h4-6H,1-3,8,14H2,(H,15,16).
What are the key properties of 3-amino-2-(4-cyanobutoxy)benzoic acid?
3-amino-2-(4-cyanobutoxy)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-cyanobutoxy)benzoic acid is sourced from PubChem (CID 107077586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).