3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid

C18H21NO2 — CID 122033043

IUPAC3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
SMILESCC(C)c1cccc(CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H21NO2/c1-13(2)16-7-3-5-14(9-16)11-19-12-15-6-4-8-17(10-15)18(20)21/h3-10,13,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyAJDFSIUMDSPYLA-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.80
Rot. Bonds6

About 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid

3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid (PubChem CID 122033043) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
PubChem CID122033043
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
SMILESCC(C)c1cccc(CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H21NO2/c1-13(2)16-7-3-5-14(9-16)11-19-12-15-6-4-8-17(10-15)18(20)21/h3-10,13,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyAJDFSIUMDSPYLA-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid
CID 122034959
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methyl]benzoic acid
CID 122031377
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid (CID 122033043) is 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid is CC(C)c1cccc(CNCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is AJDFSIUMDSPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(2)16-7-3-5-14(9-16)11-19-12-15-6-4-8-17(10-15)18(20)21/h3-10,13,19H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid?
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122033043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).