4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid

C13H18N2O2 — CID 63212722

IUPAC4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCC(N)C1
InChIInChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)4-5-12(9)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyKWTFXSXFEFDZQQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.62
Rot. Bonds2

About 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid

4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid (PubChem CID 63212722) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
PubChem CID63212722
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCC(N)C1
InChIInChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)4-5-12(9)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyKWTFXSXFEFDZQQ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)piperidin-3-amine
CID 54594111
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
CID 79686617
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
1-[4-(2-fluoroethoxy)-2-methylphenyl]piperidin-3-amine
CID 83134821
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
CID 54888911
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid (CID 63212722) is 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCCC(N)C1.
What is the InChIKey of 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid?
The InChIKey is KWTFXSXFEFDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)4-5-12(9)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8,14H2,1H3,(H,16,17).
What are the key properties of 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid?
4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 63212722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).