1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C13H13ClN2O2S — CID 43432653

IUPAC1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-9(12-6-7-13(14)19-12)15-8-10-2-4-11(5-3-10)16(17)18/h2-7,9,15H,8H2,1H3
InChIKeyVBZIWBRLKKXTJE-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.16
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 43432653) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID43432653
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-9(12-6-7-13(14)19-12)15-8-10-2-4-11(5-3-10)16(17)18/h2-7,9,15H,8H2,1H3
InChIKeyVBZIWBRLKKXTJE-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
1-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43427117
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 114381164
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
1-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 115680252
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 105401219
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 43432653) is 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is CC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is VBZIWBRLKKXTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9(12-6-7-13(14)19-12)15-8-10-2-4-11(5-3-10)16(17)18/h2-7,9,15H,8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 296.78 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 43432653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).