2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine

C16H25NO — CID 113339105

IUPAC2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25NO/c1-5-6-8-18-9-7-17-12-16-14(3)10-13(2)11-15(16)4/h5,10-11,17H,1,6-9,12H2,2-4H3
InChIKeyNKYIKHIKZZOLJV-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.29
Rot. Bonds8

About 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine

2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (PubChem CID 113339105) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
PubChem CID113339105
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25NO/c1-5-6-8-18-9-7-17-12-16-14(3)10-13(2)11-15(16)4/h5,10-11,17H,1,6-9,12H2,2-4H3
InChIKeyNKYIKHIKZZOLJV-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[2-(dimethylamino)ethoxy]-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 104931875
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
N-(2-methoxyethyl)-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 113405525
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
2-but-3-enoxy-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106397577
2-but-3-enoxy-N-[(5-ethylfuran-2-yl)methyl]ethanamine
CID 115770524
N-ethyl-2-[2-(2,4,6-trimethylphenyl)ethoxy]ethanamine
CID 65303192
2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 106397557
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
2-but-3-enoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 106402025

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (CID 113339105) is 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine is C=CCCOCCNCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
The InChIKey is NKYIKHIKZZOLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-6-8-18-9-7-17-12-16-14(3)10-13(2)11-15(16)4/h5,10-11,17H,1,6-9,12H2,2-4H3.
What are the key properties of 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine?
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine has a molecular weight of 247.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 113339105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).