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

C17H15NO3 — CID 43217225

IUPAC3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
SMILESC#CCOc1ccccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15NO3/c1-2-10-21-16-9-4-3-6-14(16)12-18-15-8-5-7-13(11-15)17(19)20/h1,3-9,11,18H,10,12H2,(H,19,20)
InChIKeyZLCDAMZXELPEIO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.01
Rot. Bonds6

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

3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid (PubChem CID 43217225) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
PubChem CID43217225
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
SMILESC#CCOc1ccccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15NO3/c1-2-10-21-16-9-4-3-6-14(16)12-18-15-8-5-7-13(11-15)17(19)20/h1,3-9,11,18H,10,12H2,(H,19,20)
InChIKeyZLCDAMZXELPEIO-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
CID 82534190
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43539873
2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
CID 107864893
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182

Frequently Asked Questions

What is the IUPAC name of 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid (CID 43217225) is 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid is C#CCOc1ccccc1CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid?
The InChIKey is ZLCDAMZXELPEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-10-21-16-9-4-3-6-14(16)12-18-15-8-5-7-13(11-15)17(19)20/h1,3-9,11,18H,10,12H2,(H,19,20).
What are the key properties of 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid?
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).