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

C13H15N3O2S — CID 83969660

IUPAC2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
SMILESCc1ccc(Cc2nc(CCN)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-2-3-10(6-12(9)16(17)18)7-13-15-11(4-5-14)8-19-13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyDVVYBEGJVAWGTC-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.45
Rot. Bonds5

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

2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine (PubChem CID 83969660) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
PubChem CID83969660
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
SMILESCc1ccc(Cc2nc(CCN)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-2-3-10(6-12(9)16(17)18)7-13-15-11(4-5-14)8-19-13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyDVVYBEGJVAWGTC-UHFFFAOYSA-N
XLogP2.45
TPSA82.05 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 ≤ 52.45
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 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]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

(4-methyl-3-nitrophenyl)methanamine
CID 18468134
2-[2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 83969649
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234
3-[2-[(3-methylphenyl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115089230
[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 61487544
[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine
CID 151313365
[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]methanamine
CID 62330445
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
2-[2-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 62929665
2-[4-[(2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]ethanamine
CID 82086302
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine (CID 83969660) is 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine is Cc1ccc(Cc2nc(CCN)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
The InChIKey is DVVYBEGJVAWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-2-3-10(6-12(9)16(17)18)7-13-15-11(4-5-14)8-19-13/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine?
2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine has a molecular weight of 277.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 83969660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).