3-amino-2-pentoxybenzoic acid

C12H17NO3 — CID 112579762

IUPAC3-amino-2-pentoxybenzoic acid
SMILESCCCCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-16-11-9(12(14)15)6-5-7-10(11)13/h5-7H,2-4,8,13H2,1H3,(H,14,15)
InChIKeyVIQWGCMIWOMSGL-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.54
Rot. Bonds6

About 3-amino-2-pentoxybenzoic acid

3-amino-2-pentoxybenzoic acid (PubChem CID 112579762) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-pentoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-pentoxybenzoic acid
PubChem CID112579762
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-pentoxybenzoic acid
SMILESCCCCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-16-11-9(12(14)15)6-5-7-10(11)13/h5-7H,2-4,8,13H2,1H3,(H,14,15)
InChIKeyVIQWGCMIWOMSGL-UHFFFAOYSA-N
XLogP2.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-nonoxybenzamide
CID 107873437
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
2-amino-3-octoxybenzoic acid
CID 113333300
3-chloro-2-heptoxybenzoic acid
CID 112611877
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
2-amino-3-butoxybenzoic acid
CID 61039870
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-pentoxybenzoic acid?
The IUPAC name of 3-amino-2-pentoxybenzoic acid (CID 112579762) is 3-amino-2-pentoxybenzoic acid.
What is the SMILES notation for 3-amino-2-pentoxybenzoic acid?
The canonical SMILES for 3-amino-2-pentoxybenzoic acid is CCCCCOc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-pentoxybenzoic acid?
The InChIKey is VIQWGCMIWOMSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-8-16-11-9(12(14)15)6-5-7-10(11)13/h5-7H,2-4,8,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-pentoxybenzoic acid?
3-amino-2-pentoxybenzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-pentoxybenzoic acid is sourced from PubChem (CID 112579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).