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

C13H15N3O2S — CID 115680252

IUPAC1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1cnc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H15N3O2S/c1-9-7-15-13(19-9)10(2)14-8-11-3-5-12(6-4-11)16(17)18/h3-7,10,14H,8H2,1-2H3
InChIKeyNKMKGCZEGAVOFO-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.21
Rot. Bonds5

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

1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 115680252) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID115680252
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1cnc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H15N3O2S/c1-9-7-15-13(19-9)10(2)14-8-11-3-5-12(6-4-11)16(17)18/h3-7,10,14H,8H2,1-2H3
InChIKeyNKMKGCZEGAVOFO-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'}

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Related Compounds

N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680188
N-[[4-(methoxymethyl)phenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680140
1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696986
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696993
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 115679738
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
N-[(2-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112697036
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680224

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 115680252) is 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is Cc1cnc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is NKMKGCZEGAVOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-7-15-13(19-9)10(2)14-8-11-3-5-12(6-4-11)16(17)18/h3-7,10,14H,8H2,1-2H3.
What are the key properties of 1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]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-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 115680252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).