3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline

C14H22N2O2S — CID 107765784

IUPAC3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SCC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O2S/c1-4-9-15-12-7-6-8-13(14(12)16(17)18)19-10-11(3)5-2/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyFVSKRPXLTCUONN-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.55
Rot. Bonds8

About 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline

3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline (PubChem CID 107765784) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
PubChem CID107765784
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(SCC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O2S/c1-4-9-15-12-7-6-8-13(14(12)16(17)18)19-10-11(3)5-2/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyFVSKRPXLTCUONN-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline?
The IUPAC name of 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline (CID 107765784) is 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline.
What is the SMILES notation for 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline?
The canonical SMILES for 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline is CCCNc1cccc(SCC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline?
The InChIKey is FVSKRPXLTCUONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-9-15-12-7-6-8-13(14(12)16(17)18)19-10-11(3)5-2/h6-8,11,15H,4-5,9-10H2,1-3H3.
What are the key properties of 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline?
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline has a molecular weight of 282.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline is sourced from PubChem (CID 107765784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).