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

C14H17N3O2S — CID 115679738

IUPAC1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCCc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H17N3O2S/c1-3-13-9-16-14(20-13)10(2)15-8-11-5-4-6-12(7-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyGHXJDIOOFCAWIS-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.46
Rot. Bonds6

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

1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 115679738) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID115679738
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCCc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H17N3O2S/c1-3-13-9-16-14(20-13)10(2)15-8-11-5-4-6-12(7-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyGHXJDIOOFCAWIS-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.46
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

1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 115679748
1-(5-ethyl-1,3-thiazol-2-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 115679712
N-[(3,5-dimethylphenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 112696879
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438032
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 115679734
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 115680252
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 112696852
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 104953801

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine (CID 115679738) is 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine is CCc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is GHXJDIOOFCAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-13-9-16-14(20-13)10(2)15-8-11-5-4-6-12(7-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3.
What are the key properties of 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 291.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 115679738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).