3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

C15H25N3O2S — CID 115988758

IUPAC3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C(CC)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-10-16-13-8-7-9-14(15(13)18(19)20)17(3)12(6-2)11-21-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyYTJSKDIQBVWINK-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.99
Rot. Bonds9

About 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 115988758) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID115988758
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C(CC)CSC)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2S/c1-5-10-16-13-8-7-9-14(15(13)18(19)20)17(3)12(6-2)11-21-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyYTJSKDIQBVWINK-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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

3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 115988738
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80774178
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (CID 115988758) is 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(N(C)C(CC)CSC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is YTJSKDIQBVWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-10-16-13-8-7-9-14(15(13)18(19)20)17(3)12(6-2)11-21-4/h7-9,12,16H,5-6,10-11H2,1-4H3.
What are the key properties of 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 311.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 115988758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).