N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine

C12H17N3O3 — CID 83271843

IUPACN-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
SMILESCNCC1CC(Oc2cc([N+](=O)[O-])c(C)cn2)C1
InChIInChI=1S/C12H17N3O3/c1-8-6-14-12(5-11(8)15(16)17)18-10-3-9(4-10)7-13-2/h5-6,9-10,13H,3-4,7H2,1-2H3
InChIKeyGBABRVZRTUKYNW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.68
Rot. Bonds5

About N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine

N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine (PubChem CID 83271843) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
PubChem CID83271843
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
SMILESCNCC1CC(Oc2cc([N+](=O)[O-])c(C)cn2)C1
InChIInChI=1S/C12H17N3O3/c1-8-6-14-12(5-11(8)15(16)17)18-10-3-9(4-10)7-13-2/h5-6,9-10,13H,3-4,7H2,1-2H3
InChIKeyGBABRVZRTUKYNW-UHFFFAOYSA-N
XLogP1.68
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

4-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 83272061
1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine
CID 114869825
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
1-[3-(5-fluoro-4-iodo-2-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 66100307
N-(cyclopropylmethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267584
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 67087733
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
CID 112741285
N-[(1-ethylpiperidin-4-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266650

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine?
The IUPAC name of N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine (CID 83271843) is N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine?
The canonical SMILES for N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine is CNCC1CC(Oc2cc([N+](=O)[O-])c(C)cn2)C1.
What is the InChIKey of N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine?
The InChIKey is GBABRVZRTUKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-14-12(5-11(8)15(16)17)18-10-3-9(4-10)7-13-2/h5-6,9-10,13H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine?
N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine has a molecular weight of 251.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine is sourced from PubChem (CID 83271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).