N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine

C12H13N3O2S — CID 55102490

IUPACN-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H13N3O2S/c1-8(13-2)11-7-14-12(18-11)9-4-3-5-10(6-9)15(16)17/h3-8,13H,1-2H3
InChIKeyATPLXPPFPGOJSZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.00
Rot. Bonds4

About N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine

N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 55102490) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID55102490
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H13N3O2S/c1-8(13-2)11-7-14-12(18-11)9-4-3-5-10(6-9)15(16)17/h3-8,13H,1-2H3
InChIKeyATPLXPPFPGOJSZ-UHFFFAOYSA-N
XLogP3.00
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.00
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-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 62653364
N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 82540215
1-[2-chloro-4-(3-nitrophenyl)phenyl]-N-methylethanamine
CID 82782798
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231
1-[2-(2,3-dimethylphenyl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 62653754
1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
CID 139939427
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684
2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
CID 113415719
1-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 82741103
7-methyl-2-(3-nitrophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
CID 23158990
N-ethyl-1-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102639

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (CID 55102490) is N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is CNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is ATPLXPPFPGOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(13-2)11-7-14-12(18-11)9-4-3-5-10(6-9)15(16)17/h3-8,13H,1-2H3.
What are the key properties of N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 263.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 55102490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).