3-[(benzylamino)methyl]benzoic acid

C15H15NO2 — CID 45266999

IUPAC3-[(benzylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c17-15(18)14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2,(H,17,18)
InChIKeyGBUZVDXRKNCHEJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.67
Rot. Bonds5

About 3-[(benzylamino)methyl]benzoic acid

3-[(benzylamino)methyl]benzoic acid (PubChem CID 45266999) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(benzylamino)methyl]benzoic acid
PubChem CID45266999
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name3-[(benzylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c17-15(18)14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2,(H,17,18)
InChIKeyGBUZVDXRKNCHEJ-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]benzoic acid?
The IUPAC name of 3-[(benzylamino)methyl]benzoic acid (CID 45266999) is 3-[(benzylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(benzylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(benzylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]benzoic acid?
The InChIKey is GBUZVDXRKNCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c17-15(18)14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2,(H,17,18).
What are the key properties of 3-[(benzylamino)methyl]benzoic acid?
3-[(benzylamino)methyl]benzoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]benzoic acid is sourced from PubChem (CID 45266999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).