2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline

C15H24N2O2S — CID 107756444

IUPAC2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
SMILESCCCCCSCc1ccc([N+](=O)[O-])c(NCCC)c1
InChIInChI=1S/C15H24N2O2S/c1-3-5-6-10-20-12-13-7-8-15(17(18)19)14(11-13)16-9-4-2/h7-8,11,16H,3-6,9-10,12H2,1-2H3
InChIKeyRHTDQTZVMIVXTR-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.84
Rot. Bonds10

About 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline

2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline (PubChem CID 107756444) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline.

Molecular Properties

Compound Name2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
PubChem CID107756444
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
SMILESCCCCCSCc1ccc([N+](=O)[O-])c(NCCC)c1
InChIInChI=1S/C15H24N2O2S/c1-3-5-6-10-20-12-13-7-8-15(17(18)19)14(11-13)16-9-4-2/h7-8,11,16H,3-6,9-10,12H2,1-2H3
InChIKeyRHTDQTZVMIVXTR-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-methyl-2-nitro-N-octylaniline
CID 115568902
5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
CID 115987348
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
2-nitro-5-(pentan-2-yloxymethyl)-N-propylaniline
CID 102985036
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline?
The IUPAC name of 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline (CID 107756444) is 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline.
What is the SMILES notation for 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline?
The canonical SMILES for 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline is CCCCCSCc1ccc([N+](=O)[O-])c(NCCC)c1.
What is the InChIKey of 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline?
The InChIKey is RHTDQTZVMIVXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-5-6-10-20-12-13-7-8-15(17(18)19)14(11-13)16-9-4-2/h7-8,11,16H,3-6,9-10,12H2,1-2H3.
What are the key properties of 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline?
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline has a molecular weight of 296.44 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline is sourced from PubChem (CID 107756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).