3-amino-4-benzyl-5-propoxybenzoic acid

C17H19NO3 — CID 21440222

IUPAC3-amino-4-benzyl-5-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(N)c1Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-8-21-16-11-13(17(19)20)10-15(18)14(16)9-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3,(H,19,20)
InChIKeyHWZAWPDYGBUIBE-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.35
Rot. Bonds6

About 3-amino-4-benzyl-5-propoxybenzoic acid

3-amino-4-benzyl-5-propoxybenzoic acid (PubChem CID 21440222) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-amino-4-benzyl-5-propoxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-benzyl-5-propoxybenzoic acid
PubChem CID21440222
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-amino-4-benzyl-5-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(N)c1Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-8-21-16-11-13(17(19)20)10-15(18)14(16)9-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3,(H,19,20)
InChIKeyHWZAWPDYGBUIBE-UHFFFAOYSA-N
XLogP3.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-5-propoxybenzoic acid?
The IUPAC name of 3-amino-4-benzyl-5-propoxybenzoic acid (CID 21440222) is 3-amino-4-benzyl-5-propoxybenzoic acid.
What is the SMILES notation for 3-amino-4-benzyl-5-propoxybenzoic acid?
The canonical SMILES for 3-amino-4-benzyl-5-propoxybenzoic acid is CCCOc1cc(C(=O)O)cc(N)c1Cc1ccccc1.
What is the InChIKey of 3-amino-4-benzyl-5-propoxybenzoic acid?
The InChIKey is HWZAWPDYGBUIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-8-21-16-11-13(17(19)20)10-15(18)14(16)9-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-benzyl-5-propoxybenzoic acid?
3-amino-4-benzyl-5-propoxybenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-5-propoxybenzoic acid is sourced from PubChem (CID 21440222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).