3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid

C17H16N2O2 — CID 62970028

IUPAC3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C#N)c1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O2/c1-19(11-14-5-2-4-13(8-14)10-18)12-15-6-3-7-16(9-15)17(20)21/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyCRVBTZYWOLVEBT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.89
Rot. Bonds5

About 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid

3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 62970028) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID62970028
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C#N)c1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N2O2/c1-19(11-14-5-2-4-13(8-14)10-18)12-15-6-3-7-16(9-15)17(20)21/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyCRVBTZYWOLVEBT-UHFFFAOYSA-N
XLogP2.89
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-cyanophenyl)methyl-methylamino]methyl]-N-phenylbenzamide
CID 87021499
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[[[2-(3-chlorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983254
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
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3-cyanobenzoic acid;silver
CID 88821173

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid (CID 62970028) is 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1cccc(C#N)c1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is CRVBTZYWOLVEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19(11-14-5-2-4-13(8-14)10-18)12-15-6-3-7-16(9-15)17(20)21/h2-9H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid?
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 280.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 62970028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).