2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline

C14H21N3O2S — CID 107350638

IUPAC2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
SMILESCCCNc1c(CN2CCSCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3
InChIKeyBVTSKFPXTUFHQV-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.97
Rot. Bonds6

About 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline

2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 107350638) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
PubChem CID107350638
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
SMILESCCCNc1c(CN2CCSCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3
InChIKeyBVTSKFPXTUFHQV-UHFFFAOYSA-N
XLogP2.97
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.97
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

2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine
CID 107459272

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline (CID 107350638) is 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline is CCCNc1c(CN2CCSCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is BVTSKFPXTUFHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-6-15-14-12(4-3-5-13(14)17(18)19)11-16-7-9-20-10-8-16/h3-5,15H,2,6-11H2,1H3.
What are the key properties of 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline?
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 295.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 107350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).