N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine

C12H19N3O3S — CID 103185873

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCc1cnc(CNCC(C)S(C)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3S/c1-8-5-14-11(10(3)12(8)15(16)17)7-13-6-9(2)19(4)18/h5,9,13H,6-7H2,1-4H3
InChIKeyAOLNOFJQGVHGBH-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.46
Rot. Bonds6

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 103185873) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID103185873
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCc1cnc(CNCC(C)S(C)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3S/c1-8-5-14-11(10(3)12(8)15(16)17)7-13-6-9(2)19(4)18/h5,9,13H,6-7H2,1-4H3
InChIKeyAOLNOFJQGVHGBH-UHFFFAOYSA-N
XLogP1.46
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.46
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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 103185886
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine (CID 103185873) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine is Cc1cnc(CNCC(C)S(C)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is AOLNOFJQGVHGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-5-14-11(10(3)12(8)15(16)17)7-13-6-9(2)19(4)18/h5,9,13H,6-7H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 103185873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).