(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride

C13H18ClN3O3 — CID 119377680

IUPAC(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC(N)C2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-11(5-2-6-12(9)16(18)19)13(17)15-7-3-4-10(14)8-15;/h2,5-6,10H,3-4,7-8,14H2,1H3;1H
InChIKeyGGNKMJVXQIAVLP-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.89
Rot. Bonds2

About (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride

(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119377680) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119377680
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC(N)C2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-9-11(5-2-6-12(9)16(18)19)13(17)15-7-3-4-10(14)8-15;/h2,5-6,10H,3-4,7-8,14H2,1H3;1H
InChIKeyGGNKMJVXQIAVLP-UHFFFAOYSA-N
XLogP1.89
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.89
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'}

Analyze (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride (CID 119377680) is (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride is Cc1c(C(=O)N2CCCC(N)C2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is GGNKMJVXQIAVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-9-11(5-2-6-12(9)16(18)19)13(17)15-7-3-4-10(14)8-15;/h2,5-6,10H,3-4,7-8,14H2,1H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride?
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119377680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).