2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine

C14H15ClN2O3S — CID 106046351

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-20-12-7-10(6-11(8-12)17(18)19)9-16-5-4-13-2-3-14(15)21-13/h2-3,6-8,16H,4-5,9H2,1H3
InChIKeyDIYKPZHXZOENRU-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.65
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine (PubChem CID 106046351) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
PubChem CID106046351
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3S/c1-20-12-7-10(6-11(8-12)17(18)19)9-16-5-4-13-2-3-14(15)21-13/h2-3,6-8,16H,4-5,9H2,1H3
InChIKeyDIYKPZHXZOENRU-UHFFFAOYSA-N
XLogP3.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine (CID 106046351) is 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine is COc1cc(CNCCc2ccc(Cl)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The InChIKey is DIYKPZHXZOENRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-20-12-7-10(6-11(8-12)17(18)19)9-16-5-4-13-2-3-14(15)21-13/h2-3,6-8,16H,4-5,9H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine has a molecular weight of 326.81 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 106046351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).