3-amino-2-(3-methylpiperidin-1-yl)benzoic acid

C13H18N2O2 — CID 112577649

IUPAC3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C13H18N2O2/c1-9-4-3-7-15(8-9)12-10(13(16)17)5-2-6-11(12)14/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,16,17)
InChIKeyAYFJJKJLBOIITP-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.20
Rot. Bonds2

About 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid

3-amino-2-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 112577649) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID112577649
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C13H18N2O2/c1-9-4-3-7-15(8-9)12-10(13(16)17)5-2-6-11(12)14/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,16,17)
InChIKeyAYFJJKJLBOIITP-UHFFFAOYSA-N
XLogP2.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.20
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-amino-2-(4-methylazepan-1-yl)benzoic acid
CID 112578959
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
CID 84698678
2-methyl-3-(3-methylpiperidin-1-yl)aniline
CID 63076229
3-amino-2-(3-hydroxy-4-methylpiperidin-1-yl)benzamide
CID 102964134
3-amino-2-(azetidin-1-yl)benzamide
CID 130548096
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 115935384
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid (CID 112577649) is 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2c(N)cccc2C(=O)O)C1.
What is the InChIKey of 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is AYFJJKJLBOIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-4-3-7-15(8-9)12-10(13(16)17)5-2-6-11(12)14/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid?
3-amino-2-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 112577649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).