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

C12H13N3O2S — CID 55150037

IUPAC1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESCC(NCc1cscn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-9(13-6-11-7-18-8-14-11)10-3-2-4-12(5-10)15(16)17/h2-5,7-9,13H,6H2,1H3
InChIKeyXYPYDVRMFLEISE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.90
Rot. Bonds5

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

1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine (PubChem CID 55150037) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
PubChem CID55150037
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESCC(NCc1cscn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O2S/c1-9(13-6-11-7-18-8-14-11)10-3-2-4-12(5-10)15(16)17/h2-5,7-9,13H,6H2,1H3
InChIKeyXYPYDVRMFLEISE-UHFFFAOYSA-N
XLogP2.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.90
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

(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 62131512
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The IUPAC name of 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine (CID 55150037) is 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine is CC(NCc1cscn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The InChIKey is XYPYDVRMFLEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9(13-6-11-7-18-8-14-11)10-3-2-4-12(5-10)15(16)17/h2-5,7-9,13H,6H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine has a molecular weight of 263.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 55150037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).