N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline

C14H21N3O2S — CID 107351575

IUPACN-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
SMILESCCNc1c(CN2CCSC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-7-8-20-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3
InChIKeyAFDTVQDMDNXSHH-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.96
Rot. Bonds5

About N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline

N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline (PubChem CID 107351575) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
PubChem CID107351575
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
SMILESCCNc1c(CN2CCSC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-7-8-20-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3
InChIKeyAFDTVQDMDNXSHH-UHFFFAOYSA-N
XLogP2.96
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.96
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

N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline (CID 107351575) is N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline is CCNc1c(CN2CCSC(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline?
The InChIKey is AFDTVQDMDNXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-7-8-20-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3.
What are the key properties of N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline?
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline has a molecular weight of 295.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107351575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).