[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride

C15H22ClN3O3 — CID 119395271

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-13(6-3-7-14(11)18(20)21)15(19)17-8-4-5-12(10-17)9-16-2;/h3,6-7,12,16H,4-5,8-10H2,1-2H3;1H
InChIKeyQXPFFPMXLSZTMO-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.40
Rot. Bonds4

About [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119395271) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119395271
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-13(6-3-7-14(11)18(20)21)15(19)17-8-4-5-12(10-17)9-16-2;/h3,6-7,12,16H,4-5,8-10H2,1-2H3;1H
InChIKeyQXPFFPMXLSZTMO-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride (CID 119395271) is [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride is CNCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is QXPFFPMXLSZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-11-13(6-3-7-14(11)18(20)21)15(19)17-8-4-5-12(10-17)9-16-2;/h3,6-7,12,16H,4-5,8-10H2,1-2H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119395271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).