3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid

C14H21N3O2 — CID 112578505

IUPAC3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCCN1CCCCC1
InChIInChI=1S/C14H21N3O2/c15-12-6-4-5-11(14(18)19)13(12)16-7-10-17-8-2-1-3-9-17/h4-6,16H,1-3,7-10,15H2,(H,18,19)
InChIKeyCLCOKFSSIJFJIK-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds5

About 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid

3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid (PubChem CID 112578505) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
PubChem CID112578505
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCCN1CCCCC1
InChIInChI=1S/C14H21N3O2/c15-12-6-4-5-11(14(18)19)13(12)16-7-10-17-8-2-1-3-9-17/h4-6,16H,1-3,7-10,15H2,(H,18,19)
InChIKeyCLCOKFSSIJFJIK-UHFFFAOYSA-N
XLogP1.86
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.86
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

3-amino-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 112578815
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333701
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 112575773
3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 112578645
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
2-amino-6-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 63659172
N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid?
The IUPAC name of 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid (CID 112578505) is 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid is Nc1cccc(C(=O)O)c1NCCN1CCCCC1.
What is the InChIKey of 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid?
The InChIKey is CLCOKFSSIJFJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-12-6-4-5-11(14(18)19)13(12)16-7-10-17-8-2-1-3-9-17/h4-6,16H,1-3,7-10,15H2,(H,18,19).
What are the key properties of 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid?
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 112578505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).