N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline

C13H20N2O3S — CID 107352761

IUPACN-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
SMILESCCNc1c(CSCCCOC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14-13-11(10-19-9-5-8-18-2)6-4-7-12(13)15(16)17/h4,6-7,14H,3,5,8-10H2,1-2H3
InChIKeyFXEKMWRNNCOQDK-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.30
Rot. Bonds9

About N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline

N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline (PubChem CID 107352761) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
PubChem CID107352761
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
SMILESCCNc1c(CSCCCOC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-3-14-13-11(10-19-9-5-8-18-2)6-4-7-12(13)15(16)17/h4,6-7,14H,3,5,8-10H2,1-2H3
InChIKeyFXEKMWRNNCOQDK-UHFFFAOYSA-N
XLogP3.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
CID 107352739
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
CID 107352802
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
CID 107352511
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline?
The IUPAC name of N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline (CID 107352761) is N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline?
The canonical SMILES for N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline is CCNc1c(CSCCCOC)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline?
The InChIKey is FXEKMWRNNCOQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-14-13-11(10-19-9-5-8-18-2)6-4-7-12(13)15(16)17/h4,6-7,14H,3,5,8-10H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline?
N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline has a molecular weight of 284.38 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline is sourced from PubChem (CID 107352761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).