3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid

C14H19N3O4 — CID 82770518

IUPAC3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
SMILESCNCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-15-8-10-3-2-6-16(9-10)13-7-11(14(18)19)4-5-12(13)17(20)21/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyNLEZTNJGPPVJSW-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.73
Rot. Bonds5

About 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid

3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid (PubChem CID 82770518) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
PubChem CID82770518
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
SMILESCNCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-15-8-10-3-2-6-16(9-10)13-7-11(14(18)19)4-5-12(13)17(20)21/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyNLEZTNJGPPVJSW-UHFFFAOYSA-N
XLogP1.73
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid (CID 82770518) is 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid is CNCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid?
The InChIKey is NLEZTNJGPPVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-8-10-3-2-6-16(9-10)13-7-11(14(18)19)4-5-12(13)17(20)21/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid?
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid is sourced from PubChem (CID 82770518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).