N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine

C13H15N3O2S — CID 82540215

IUPACN-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCNC(C)c1sc(C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c1-8(14-3)13-12(15-9(2)19-13)10-5-4-6-11(7-10)16(17)18/h4-8,14H,1-3H3
InChIKeyFMXWLEXVPNJFCK-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.31
Rot. Bonds4

About N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine

N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 82540215) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID82540215
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCNC(C)c1sc(C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c1-8(14-3)13-12(15-9(2)19-13)10-5-4-6-11(7-10)16(17)18/h4-8,14H,1-3H3
InChIKeyFMXWLEXVPNJFCK-UHFFFAOYSA-N
XLogP3.31
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.31
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

1-[4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 82540472
N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102490
1-[2-chloro-4-(3-nitrophenyl)phenyl]-N-methylethanamine
CID 82782798
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62545156
1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336848
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543721
2,3-dimethyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878467
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (CID 82540215) is N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is CNC(C)c1sc(C)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is FMXWLEXVPNJFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(14-3)13-12(15-9(2)19-13)10-5-4-6-11(7-10)16(17)18/h4-8,14H,1-3H3.
What are the key properties of N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 277.35 g/mol, XLogP of 3.31, 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-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 82540215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).