3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid

C17H17NO3 — CID 2214070

IUPAC3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid
SMILESC=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO3/c1-2-9-21-16-8-3-5-13(10-16)12-18-15-7-4-6-14(11-15)17(19)20/h2-8,10-11,18H,1,9,12H2,(H,19,20)
InChIKeyVNJJEXTXMATMPQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.56
Rot. Bonds7

About 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid

3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid (PubChem CID 2214070) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid
PubChem CID2214070
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid
SMILESC=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H17NO3/c1-2-9-21-16-8-3-5-13(10-16)12-18-15-7-4-6-14(11-15)17(19)20/h2-8,10-11,18H,1,9,12H2,(H,19,20)
InChIKeyVNJJEXTXMATMPQ-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid (CID 2214070) is 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid is C=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid?
The InChIKey is VNJJEXTXMATMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-9-21-16-8-3-5-13(10-16)12-18-15-7-4-6-14(11-15)17(19)20/h2-8,10-11,18H,1,9,12H2,(H,19,20).
What are the key properties of 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid?
3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-prop-2-enoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 2214070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).