5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline

C15H25N3O2S — CID 115987348

IUPAC5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1cc(CN(C)C(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-8-16-14-9-13(6-7-15(14)18(19)20)10-17(3)12(2)11-21-4/h6-7,9,12,16H,5,8,10-11H2,1-4H3
InChIKeyFPNGJGUDZIVWQJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.60
Rot. Bonds9

About 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline

5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline (PubChem CID 115987348) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
PubChem CID115987348
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
SMILESCCCNc1cc(CN(C)C(C)CSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-8-16-14-9-13(6-7-15(14)18(19)20)10-17(3)12(2)11-21-4/h6-7,9,12,16H,5,8,10-11H2,1-4H3
InChIKeyFPNGJGUDZIVWQJ-UHFFFAOYSA-N
XLogP3.60
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.60
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'}

Analyze 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
CID 97159922
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183109
2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
CID 102985036
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-nitro-3-(propylamino)benzonitrile
CID 115763494
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 115988738
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline?
The IUPAC name of 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline (CID 115987348) is 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline?
The canonical SMILES for 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline is CCCNc1cc(CN(C)C(C)CSC)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline?
The InChIKey is FPNGJGUDZIVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-8-16-14-9-13(6-7-15(14)18(19)20)10-17(3)12(2)11-21-4/h6-7,9,12,16H,5,8,10-11H2,1-4H3.
What are the key properties of 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline?
5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline has a molecular weight of 311.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 115987348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).