N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine

C14H21N3O2S — CID 59144090

IUPACN,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
SMILESCCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H21N3O2S/c1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyOGYJREJPTXNVJN-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.85
Rot. Bonds6

About N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine

N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine (PubChem CID 59144090) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
PubChem CID59144090
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
SMILESCCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H21N3O2S/c1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyOGYJREJPTXNVJN-UHFFFAOYSA-N
XLogP2.85
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
CID 59144083
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
CID 18675419
methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate
CID 134147820
2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
CID 159189701
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
CID 174735074
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932
2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
CID 158730237
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine (CID 59144090) is N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine is CCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine?
The InChIKey is OGYJREJPTXNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine?
N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine has a molecular weight of 295.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine is sourced from PubChem (CID 59144090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).