4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine

C13H16N4O3 — CID 79881220

IUPAC4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine
SMILESCC1CCN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N
InChIInChI=1S/C13H16N4O3/c1-8-4-5-16(7-10(8)14)13-15-11-3-2-9(17(18)19)6-12(11)20-13/h2-3,6,8,10H,4-5,7,14H2,1H3
InChIKeyZZFHVPONYBBTPG-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.91
Rot. Bonds2

About 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine

4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine (PubChem CID 79881220) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine
PubChem CID79881220
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine
SMILESCC1CCN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N
InChIInChI=1S/C13H16N4O3/c1-8-4-5-16(7-10(8)14)13-15-11-3-2-9(17(18)19)6-12(11)20-13/h2-3,6,8,10H,4-5,7,14H2,1H3
InChIKeyZZFHVPONYBBTPG-UHFFFAOYSA-N
XLogP1.91
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
CID 103577604
6-nitro-2-piperazin-1-yl-1,3-benzoxazole
CID 79883049
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
CID 114399352
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
4-methyl-1-(2-nitro-3-pyridinyl)piperidin-3-amine
CID 104540859
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 121108475

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine?
The IUPAC name of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine (CID 79881220) is 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine.
What is the SMILES notation for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine?
The canonical SMILES for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine is CC1CCN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N.
What is the InChIKey of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine?
The InChIKey is ZZFHVPONYBBTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-4-5-16(7-10(8)14)13-15-11-3-2-9(17(18)19)6-12(11)20-13/h2-3,6,8,10H,4-5,7,14H2,1H3.
What are the key properties of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine?
4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine has a molecular weight of 276.30 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine is sourced from PubChem (CID 79881220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).