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

C20H25NO2 — CID 122031619

IUPAC3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-4-18(20(2,3)17-11-6-5-7-12-17)21-14-15-9-8-10-16(13-15)19(22)23/h5-13,18,21H,4,14H2,1-3H3,(H,22,23)
InChIKeyKFHBYKQWJAWEGJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.23
Rot. Bonds7

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

3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid (PubChem CID 122031619) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
PubChem CID122031619
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-4-18(20(2,3)17-11-6-5-7-12-17)21-14-15-9-8-10-16(13-15)19(22)23/h5-13,18,21H,4,14H2,1-3H3,(H,22,23)
InChIKeyKFHBYKQWJAWEGJ-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122031959
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 122032989
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid (CID 122031619) is 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid is CCC(NCc1cccc(C(=O)O)c1)C(C)(C)c1ccccc1.
What is the InChIKey of 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is KFHBYKQWJAWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-18(20(2,3)17-11-6-5-7-12-17)21-14-15-9-8-10-16(13-15)19(22)23/h5-13,18,21H,4,14H2,1-3H3,(H,22,23).
What are the key properties of 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid?
3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 311.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122031619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).