3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid

C19H23NO2 — CID 122030981

IUPAC3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-14(19(2,3)17-10-5-4-6-11-17)20-13-15-8-7-9-16(12-15)18(21)22/h4-12,14,20H,13H2,1-3H3,(H,21,22)
InChIKeyFUIQNAAYQCGVBJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.84
Rot. Bonds6

About 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid

3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 122030981) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID122030981
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-14(19(2,3)17-10-5-4-6-11-17)20-13-15-8-7-9-16(12-15)18(21)22/h4-12,14,20H,13H2,1-3H3,(H,21,22)
InChIKeyFUIQNAAYQCGVBJ-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
CID 122031619
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
CID 126779035
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 122032989
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid (CID 122030981) is 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid is CC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1.
What is the InChIKey of 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is FUIQNAAYQCGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(19(2,3)17-10-5-4-6-11-17)20-13-15-8-7-9-16(12-15)18(21)22/h4-12,14,20H,13H2,1-3H3,(H,21,22).
What are the key properties of 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid?
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122030981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).