2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine

C13H17FN2O3 — CID 106401328

IUPAC2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-2-3-5-19-6-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h2,7-9,15H,1,3-6,10H2
InChIKeyMITXKEQISATFKA-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.42
Rot. Bonds9

About 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine

2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine (PubChem CID 106401328) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
PubChem CID106401328
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-2-3-5-19-6-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h2,7-9,15H,1,3-6,10H2
InChIKeyMITXKEQISATFKA-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103854499
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine (CID 106401328) is 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine is C=CCCOCCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The InChIKey is MITXKEQISATFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-3-5-19-6-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h2,7-9,15H,1,3-6,10H2.
What are the key properties of 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine has a molecular weight of 268.29 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 106401328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).