2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline

C15H17N3O2S — CID 62190159

IUPAC2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
SMILESCCCNc1ccc(CSc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2S/c1-2-8-16-13-7-6-12(10-14(13)18(19)20)11-21-15-5-3-4-9-17-15/h3-7,9-10,16H,2,8,11H2,1H3
InChIKeyGDRUPSLHDZGDBK-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.10
Rot. Bonds7

About 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline

2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline (PubChem CID 62190159) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
PubChem CID62190159
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
SMILESCCCNc1ccc(CSc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2S/c1-2-8-16-13-7-6-12(10-14(13)18(19)20)11-21-15-5-3-4-9-17-15/h3-7,9-10,16H,2,8,11H2,1H3
InChIKeyGDRUPSLHDZGDBK-UHFFFAOYSA-N
XLogP4.10
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.10
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-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
CID 62207614
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline (CID 62190159) is 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline is CCCNc1ccc(CSc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline?
The InChIKey is GDRUPSLHDZGDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-8-16-13-7-6-12(10-14(13)18(19)20)11-21-15-5-3-4-9-17-15/h3-7,9-10,16H,2,8,11H2,1H3.
What are the key properties of 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline?
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline has a molecular weight of 303.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 62190159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).