2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid

C13H18N2O3 — CID 60990150

IUPAC2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
SMILESNc1ccc(N2CCC(CO)CC2)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c14-12-2-1-10(7-11(12)13(17)18)15-5-3-9(8-16)4-6-15/h1-2,7,9,16H,3-6,8,14H2,(H,17,18)
InChIKeyYIBZCXFUMIQCCA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.18
Rot. Bonds3

About 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid

2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid (PubChem CID 60990150) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
PubChem CID60990150
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
SMILESNc1ccc(N2CCC(CO)CC2)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c14-12-2-1-10(7-11(12)13(17)18)15-5-3-9(8-16)4-6-15/h1-2,7,9,16H,3-6,8,14H2,(H,17,18)
InChIKeyYIBZCXFUMIQCCA-UHFFFAOYSA-N
XLogP1.18
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 115499065
2-amino-5-(4-cyclopropylpiperidin-1-yl)benzamide
CID 153382110
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
2-amino-5-[4-(dimethylamino)piperidin-1-yl]benzamide
CID 61305728
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63174659

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid (CID 60990150) is 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid is Nc1ccc(N2CCC(CO)CC2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The InChIKey is YIBZCXFUMIQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-12-2-1-10(7-11(12)13(17)18)15-5-3-9(8-16)4-6-15/h1-2,7,9,16H,3-6,8,14H2,(H,17,18).
What are the key properties of 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid?
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 60990150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).