(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine

C14H16N2O4 — CID 81401088

IUPAC(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(14-4-3-5-20-14)15-9-11-6-12(16(17)18)8-13(7-11)19-2/h3-8,10,15H,9H2,1-2H3/t10-/m0/s1
InChIKeyKBTXBZSBGKTDBL-JTQLQIEISA-N
MW276.29 g/mol
LogP3.05
Rot. Bonds6

About (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine

(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine (PubChem CID 81401088) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
PubChem CID81401088
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CN[C@@H](C)c2ccco2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(14-4-3-5-20-14)15-9-11-6-12(16(17)18)8-13(7-11)19-2/h3-8,10,15H,9H2,1-2H3/t10-/m0/s1
InChIKeyKBTXBZSBGKTDBL-JTQLQIEISA-N
XLogP3.05
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.05
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

(1S)-1-(furan-2-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81402590
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-2,6-dimethoxyphenol
CID 81402939
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
2-bromo-4-[[1-(furan-2-yl)ethylamino]methyl]-6-methoxyphenol
CID 43400285
5-[[1-(furan-2-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 65335873
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine (CID 81401088) is (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine is COc1cc(CN[C@@H](C)c2ccco2)cc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
The InChIKey is KBTXBZSBGKTDBL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(14-4-3-5-20-14)15-9-11-6-12(16(17)18)8-13(7-11)19-2/h3-8,10,15H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine?
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine has a molecular weight of 276.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 81401088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).