4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid

C14H20N2O2 — CID 115312935

IUPAC4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(N)CCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(15)6-7-16(10)9-11-2-4-12(5-3-11)14(17)18/h2-5,10,13H,6-9,15H2,1H3,(H,17,18)
InChIKeyPYKVQXOHCFCXPR-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.70
Rot. Bonds3

About 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid

4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 115312935) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
PubChem CID115312935
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(N)CCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O2/c1-10-8-13(15)6-7-16(10)9-11-2-4-12(5-3-11)14(17)18/h2-5,10,13H,6-9,15H2,1H3,(H,17,18)
InChIKeyPYKVQXOHCFCXPR-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
4-[(4-amino-2-methylpiperidin-1-yl)methyl]-3-chlorobenzamide
CID 102669340
1-[(4-butoxyphenyl)methyl]-2-methylpiperidin-4-amine
CID 75509563
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
(4-amino-2-methylpiperidin-1-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 122149103
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopentane-1-carboxamide;dihydrochloride
CID 119883053
(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
1-[[3-(difluoromethyl)phenyl]methyl]-2-methylpiperidin-4-amine
CID 113328880

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid (CID 115312935) is 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid is CC1CC(N)CCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is PYKVQXOHCFCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-13(15)6-7-16(10)9-11-2-4-12(5-3-11)14(17)18/h2-5,10,13H,6-9,15H2,1H3,(H,17,18).
What are the key properties of 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid?
4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 115312935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).