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

C14H21N3O2S — CID 62177701

IUPAC2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
SMILESCCCNc1ccc(CN2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-2-5-15-13-4-3-12(10-14(13)17(18)19)11-16-6-8-20-9-7-16/h3-4,10,15H,2,5-9,11H2,1H3
InChIKeyYZQDYOPPCXIOJH-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.97
Rot. Bonds6

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

2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 62177701) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
PubChem CID62177701
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
SMILESCCCNc1ccc(CN2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-2-5-15-13-4-3-12(10-14(13)17(18)19)11-16-6-8-20-9-7-16/h3-4,10,15H,2,5-9,11H2,1H3
InChIKeyYZQDYOPPCXIOJH-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-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
3-methyl-1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103358292
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
CID 62207614
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline (CID 62177701) is 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline is CCCNc1ccc(CN2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is YZQDYOPPCXIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-5-15-13-4-3-12(10-14(13)17(18)19)11-16-6-8-20-9-7-16/h3-4,10,15H,2,5-9,11H2,1H3.
What are the key properties of 2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline?
2-nitro-N-propyl-4-(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-4-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 62177701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).