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

C13H15N3O2S — CID 62653364

IUPACN-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H15N3O2S/c1-3-14-9(2)12-8-15-13(19-12)10-5-4-6-11(7-10)16(17)18/h4-9,14H,3H2,1-2H3
InChIKeyNNFIPIJAEYURSG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.39
Rot. Bonds5

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

N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 62653364) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID62653364
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H15N3O2S/c1-3-14-9(2)12-8-15-13(19-12)10-5-4-6-11(7-10)16(17)18/h4-9,14H,3H2,1-2H3
InChIKeyNNFIPIJAEYURSG-UHFFFAOYSA-N
XLogP3.39
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.39
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-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102490
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
1-[2-(3,5-dimethylphenyl)-1,3-thiazol-5-yl]-N-ethylethanamine
CID 55102445
N-ethyl-1-(2-thiophen-3-yl-1,3-thiazol-5-yl)ethanamine
CID 62653180
N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62653753
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 115679738
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine (CID 62653364) is N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is CCNC(C)c1cnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is NNFIPIJAEYURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-14-9(2)12-8-15-13(19-12)10-5-4-6-11(7-10)16(17)18/h4-9,14H,3H2,1-2H3.
What are the key properties of N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine?
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 277.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 62653364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).