3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine

C12H19N3O3 — CID 64572343

IUPAC3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-4-12(13,5-2)8-18-11-10(15(16)17)9(3)6-7-14-11/h6-7H,4-5,8,13H2,1-3H3
InChIKeyHYSHRQQLNMASNS-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.19
Rot. Bonds6

About 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine

3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine (PubChem CID 64572343) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
PubChem CID64572343
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-4-12(13,5-2)8-18-11-10(15(16)17)9(3)6-7-14-11/h6-7H,4-5,8,13H2,1-3H3
InChIKeyHYSHRQQLNMASNS-UHFFFAOYSA-N
XLogP2.19
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.19
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

trimethyl-[2-[(4-methyl-3-nitro-2-pyridinyl)oxy]ethyl]silane
CID 177336110
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
3-[(5-nitroquinolin-6-yl)oxymethyl]pentan-3-amine
CID 64571925
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
CID 104508436
3-[(3-chloro-2-nitrophenoxy)methyl]pentan-3-amine
CID 113459400
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266
N-[ethoxy-[(4-methyl-3-nitro-2-pyridinyl)oxy]phosphoryl]propan-2-amine
CID 73350515
2-methyl-1-[(3-nitro-2-pyridinyl)oxy]butan-2-amine
CID 64571278
2-[2-[(4-methyl-3-nitro-2-pyridinyl)oxy]phenyl]ethanol
CID 107713600
2-methyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]butanamide
CID 112738300
[4-[(4-methyl-3-nitro-2-pyridinyl)oxy]cyclohexyl]methanol
CID 106825796
N-methyl-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 102634395

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The IUPAC name of 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine (CID 64572343) is 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine.
What is the SMILES notation for 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The canonical SMILES for 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine is CCC(N)(CC)COc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The InChIKey is HYSHRQQLNMASNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-12(13,5-2)8-18-11-10(15(16)17)9(3)6-7-14-11/h6-7H,4-5,8,13H2,1-3H3.
What are the key properties of 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine has a molecular weight of 253.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine is sourced from PubChem (CID 64572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).