3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid

C28H25NO2 — CID 68518808

IUPAC3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C28H25NO2/c30-28(31)25-16-9-15-24(18-25)27-17-8-7-14-26(27)21-29(19-22-10-3-1-4-11-22)20-23-12-5-2-6-13-23/h1-18H,19-21H2,(H,30,31)
InChIKeyXRQICYYDLSTPRF-UHFFFAOYSA-N
MW407.51 g/mol
LogP6.25
Rot. Bonds8

About 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid

3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid (PubChem CID 68518808) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
PubChem CID68518808
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C28H25NO2/c30-28(31)25-16-9-15-24(18-25)27-17-8-7-14-26(27)21-29(19-22-10-3-1-4-11-22)20-23-12-5-2-6-13-23/h1-18H,19-21H2,(H,30,31)
InChIKeyXRQICYYDLSTPRF-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68520277
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3-amino-2-phenylmethoxyphenyl)benzoic acid
CID 141486571
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid (CID 68518808) is 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccccc2CN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid?
The InChIKey is XRQICYYDLSTPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c30-28(31)25-16-9-15-24(18-25)27-17-8-7-14-26(27)21-29(19-22-10-3-1-4-11-22)20-23-12-5-2-6-13-23/h1-18H,19-21H2,(H,30,31).
What are the key properties of 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid?
3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 68518808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).