2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine

C14H16N2O5 — CID 61080311

IUPAC2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C14H16N2O5/c1-19-12-4-3-9(8-13(12)20-2)7-10(15)11-5-6-14(21-11)16(17)18/h3-6,8,10H,7,15H2,1-2H3
InChIKeyHTEKYIAYIZWVQP-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.45
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine

2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine (PubChem CID 61080311) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
PubChem CID61080311
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C14H16N2O5/c1-19-12-4-3-9(8-13(12)20-2)7-10(15)11-5-6-14(21-11)16(17)18/h3-6,8,10H,7,15H2,1-2H3
InChIKeyHTEKYIAYIZWVQP-UHFFFAOYSA-N
XLogP2.45
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
CID 171217848
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
CID 90613302
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 61079391
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
CID 106947420

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine (CID 61080311) is 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine is COc1ccc(CC(N)c2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine?
The InChIKey is HTEKYIAYIZWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-19-12-4-3-9(8-13(12)20-2)7-10(15)11-5-6-14(21-11)16(17)18/h3-6,8,10H,7,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine?
2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine has a molecular weight of 292.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine is sourced from PubChem (CID 61080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).