3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid

C14H21N3O2 — CID 112578645

IUPAC3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCCC1CNc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-17-8-3-2-5-10(17)9-16-13-11(14(18)19)6-4-7-12(13)15/h4,6-7,10,16H,2-3,5,8-9,15H2,1H3,(H,18,19)
InChIKeyYDHPELXUVFVJFR-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds4

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

3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid (PubChem CID 112578645) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
PubChem CID112578645
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCCC1CNc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-17-8-3-2-5-10(17)9-16-13-11(14(18)19)6-4-7-12(13)15/h4,6-7,10,16H,2-3,5,8-9,15H2,1H3,(H,18,19)
InChIKeyYDHPELXUVFVJFR-UHFFFAOYSA-N
XLogP1.86
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
3-amino-N-[(1-methylpiperidin-2-yl)methyl]pyridine-2-carboxamide
CID 113447691
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
CID 112578505
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
2-amino-6-methoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81420315
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
2-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892704
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid (CID 112578645) is 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid is CN1CCCCC1CNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The InChIKey is YDHPELXUVFVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-17-8-3-2-5-10(17)9-16-13-11(14(18)19)6-4-7-12(13)15/h4,6-7,10,16H,2-3,5,8-9,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 112578645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).