3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 82165851

IUPAC3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)CN(Cc2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C15H22N2O2/c1-10-5-11(2)8-17(7-10)9-13-4-3-12(15(18)19)6-14(13)16/h3-4,6,10-11H,5,7-9,16H2,1-2H3,(H,18,19)
InChIKeyDZLMDWYDTKDNBM-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds3

About 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid

3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 82165851) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
PubChem CID82165851
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)CN(Cc2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C15H22N2O2/c1-10-5-11(2)8-17(7-10)9-13-4-3-12(15(18)19)6-14(13)16/h3-4,6,10-11H,5,7-9,16H2,1-2H3,(H,18,19)
InChIKeyDZLMDWYDTKDNBM-UHFFFAOYSA-N
XLogP2.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-amino-4-[(4-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 82167867
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
2-(2-amino-4-methylphenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 132649528
3-amino-4-[(4-hydroxypiperidin-1-yl)methyl]benzamide
CID 43375553
3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597360
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-amino-4-(iodomethyl)benzoic acid
CID 91883414

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid (CID 82165851) is 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid is CC1CC(C)CN(Cc2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is DZLMDWYDTKDNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-5-11(2)8-17(7-10)9-13-4-3-12(15(18)19)6-14(13)16/h3-4,6,10-11H,5,7-9,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid?
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82165851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).