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

C13H21N3O2S — CID 103185886

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O2S/c1-9-7-15-12(11(3)13(9)16(17)18)8-14-6-5-10(2)19-4/h7,10,14H,5-6,8H2,1-4H3
InChIKeyXSYBFWSDDCGDCD-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.84
Rot. Bonds7

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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 103185886) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID103185886
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O2S/c1-9-7-15-12(11(3)13(9)16(17)18)8-14-6-5-10(2)19-4/h7,10,14H,5-6,8H2,1-4H3
InChIKeyXSYBFWSDDCGDCD-UHFFFAOYSA-N
XLogP2.84
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]but-3-en-1-amine
CID 103185857
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]-N',N'-diethylethane-1,2-diamine
CID 103185437
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325
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
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine (CID 103185886) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is XSYBFWSDDCGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-7-15-12(11(3)13(9)16(17)18)8-14-6-5-10(2)19-4/h7,10,14H,5-6,8H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 2.84, 7 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]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103185886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).