[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate

C16H23NO3 — CID 11011297

IUPAC[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate
SMILESCOc1ccc(CNCCC/C=C/COC(C)=O)cc1
InChIInChI=1S/C16H23NO3/c1-14(18)20-12-6-4-3-5-11-17-13-15-7-9-16(19-2)10-8-15/h4,6-10,17H,3,5,11-13H2,1-2H3/b6-4+
InChIKeyFMTLTWOMFOUJHG-GQCTYLIASA-N
MW277.36 g/mol
LogP2.68
Rot. Bonds9

About [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate

[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate (PubChem CID 11011297) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate
PubChem CID11011297
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate
SMILESCOc1ccc(CNCCC/C=C/COC(C)=O)cc1
InChIInChI=1S/C16H23NO3/c1-14(18)20-12-6-4-3-5-11-17-13-15-7-9-16(19-2)10-8-15/h4,6-10,17H,3,5,11-13H2,1-2H3/b6-4+
InChIKeyFMTLTWOMFOUJHG-GQCTYLIASA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.68
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

[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate
CID 15249565
5-[(4-methoxyphenyl)methylamino]pentan-2-one
CID 115236436
3-[(4-methoxyphenyl)methylamino]propyl 2-methoxyacetate
CID 82533370
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
2-[6-[(4-methoxyphenyl)methylamino]hexylamino]ethanol
CID 22006364
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
N-[(Z)-5-(4-methoxyphenyl)pent-4-enyl]acetamide
CID 10331554
2-[(4-ethylphenyl)methylamino]ethyl acetate
CID 82533444
5-iodo-N-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 107319994

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate?
The IUPAC name of [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate (CID 11011297) is [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate.
What is the SMILES notation for [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate?
The canonical SMILES for [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate is COc1ccc(CNCCC/C=C/COC(C)=O)cc1.
What is the InChIKey of [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate?
The InChIKey is FMTLTWOMFOUJHG-GQCTYLIASA-N. The full InChI is InChI=1S/C16H23NO3/c1-14(18)20-12-6-4-3-5-11-17-13-15-7-9-16(19-2)10-8-15/h4,6-10,17H,3,5,11-13H2,1-2H3/b6-4+.
What are the key properties of [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate?
[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate has a molecular weight of 277.36 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate is sourced from PubChem (CID 11011297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).