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

C13H19N3O2 — CID 54887632

IUPAC3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C13H19N3O2/c1-16-6-4-10(5-7-16)15-12-3-2-9(13(17)18)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3,(H,17,18)
InChIKeyRFHIFUYFGQIKNB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid

3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid (PubChem CID 54887632) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
PubChem CID54887632
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C13H19N3O2/c1-16-6-4-10(5-7-16)15-12-3-2-9(13(17)18)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3,(H,17,18)
InChIKeyRFHIFUYFGQIKNB-UHFFFAOYSA-N
XLogP1.47
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.47
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-4-(cyclooctylamino)benzoic acid
CID 54887805
3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101708
4-amino-N-methyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 63357031
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
3-amino-4-[(1,2-dimethylpiperidin-4-yl)amino]-N-methylbenzamide
CID 83000233
3-amino-N-methyl-4-[(1-methylpiperidin-3-yl)amino]benzamide
CID 82988709
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid (CID 54887632) is 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid is CN1CCC(Nc2ccc(C(=O)O)cc2N)CC1.
What is the InChIKey of 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is RFHIFUYFGQIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16-6-4-10(5-7-16)15-12-3-2-9(13(17)18)8-11(12)14/h2-3,8,10,15H,4-7,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid?
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54887632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).