2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine

C15H21F2NO3 — CID 103854381

IUPAC2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
SMILESC=CCCOCCNCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-4-8-20-9-7-18-11-12-5-6-13(19-2)14(10-12)21-15(16)17/h3,5-6,10,15,18H,1,4,7-9,11H2,2H3
InChIKeyHKTXQLMVWUYALU-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.98
Rot. Bonds11

About 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine

2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine (PubChem CID 103854381) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
PubChem CID103854381
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
SMILESC=CCCOCCNCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-4-8-20-9-7-18-11-12-5-6-13(19-2)14(10-12)21-15(16)17/h3,5-6,10,15,18H,1,4,7-9,11H2,2H3
InChIKeyHKTXQLMVWUYALU-UHFFFAOYSA-N
XLogP2.98
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.98
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'}

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Related Compounds

4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 103854557
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 63226297
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 29044259
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]hexan-1-amine
CID 28512615
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
CID 102674801
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
2-but-3-enoxy-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103854363
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine (CID 103854381) is 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine is C=CCCOCCNCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is HKTXQLMVWUYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-3-4-8-20-9-7-18-11-12-5-6-13(19-2)14(10-12)21-15(16)17/h3,5-6,10,15,18H,1,4,7-9,11H2,2H3.
What are the key properties of 2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine?
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 301.33 g/mol, XLogP of 2.98, 11 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-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 103854381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).