N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine

C14H16N2O3S — CID 81150404

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESCOc1cc(CNCCc2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3S/c1-19-13-8-11(7-12(9-13)16(17)18)10-15-5-4-14-3-2-6-20-14/h2-3,6-9,15H,4-5,10H2,1H3
InChIKeyUKZKZYKTGSHHLA-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.00
Rot. Bonds7

About N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine

N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 81150404) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
PubChem CID81150404
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESCOc1cc(CNCCc2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3S/c1-19-13-8-11(7-12(9-13)16(17)18)10-15-5-4-14-3-2-6-20-14/h2-3,6-9,15H,4-5,10H2,1H3
InChIKeyUKZKZYKTGSHHLA-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.00
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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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
N'-(3-methoxy-5-nitrophenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 139833853
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106417663
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 115767520
N-[(3,5-dimethoxyphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 52570846

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine (CID 81150404) is N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine is COc1cc(CNCCc2cccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is UKZKZYKTGSHHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-13-8-11(7-12(9-13)16(17)18)10-15-5-4-14-3-2-6-20-14/h2-3,6-9,15H,4-5,10H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 292.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 81150404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).