(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

C14H19N3O3 — CID 79992614

IUPAC(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C14H19N3O3/c1-9-5-11(15)8-16(7-9)14(18)13-6-12(17(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8,15H2,1-2H3
InChIKeyAYBWTXLKUAKHCW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds2

About (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (PubChem CID 79992614) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
PubChem CID79992614
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C14H19N3O3/c1-9-5-11(15)8-16(7-9)14(18)13-6-12(17(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8,15H2,1-2H3
InChIKeyAYBWTXLKUAKHCW-UHFFFAOYSA-N
XLogP1.71
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
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-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (CID 79992614) is (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CC(C)CC(N)C1.
What is the InChIKey of (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is AYBWTXLKUAKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-5-11(15)8-16(7-9)14(18)13-6-12(17(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8,15H2,1-2H3.
What are the key properties of (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 79992614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).