1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine

C13H15N3O2S — CID 115732739

IUPAC1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCc2cncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-3-4-11(5-13(9)16(17)18)10(2)15-7-12-6-14-8-19-12/h3-6,8,10,15H,7H2,1-2H3
InChIKeyJAPOBPYLJIPZNX-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine

1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 115732739) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID115732739
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCc2cncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-3-4-11(5-13(9)16(17)18)10(2)15-7-12-6-14-8-19-12/h3-6,8,10,15H,7H2,1-2H3
InChIKeyJAPOBPYLJIPZNX-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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'}

Analyze 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732234
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732390
1-(4-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62760386
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
N-[2-(furan-2-yl)ethyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43515391
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 115732739) is 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is Cc1ccc(C(C)NCc2cncs2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is JAPOBPYLJIPZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-3-4-11(5-13(9)16(17)18)10(2)15-7-12-6-14-8-19-12/h3-6,8,10,15H,7H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 277.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 115732739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).