1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine

C15H23NO2 — CID 54928940

IUPAC1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
SMILESC/C=C/COc1ccc(CC(N)CC)cc1OC
InChIInChI=1S/C15H23NO2/c1-4-6-9-18-14-8-7-12(10-13(16)5-2)11-15(14)17-3/h4,6-8,11,13H,5,9-10,16H2,1-3H3/b6-4+
InChIKeyPTHWAXXJQPPUID-GQCTYLIASA-N
MW249.35 g/mol
LogP2.93
Rot. Bonds7

About 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine

1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine (PubChem CID 54928940) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
PubChem CID54928940
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
SMILESC/C=C/COc1ccc(CC(N)CC)cc1OC
InChIInChI=1S/C15H23NO2/c1-4-6-9-18-14-8-7-12(10-13(16)5-2)11-15(14)17-3/h4,6-8,11,13H,5,9-10,16H2,1-3H3/b6-4+
InChIKeyPTHWAXXJQPPUID-GQCTYLIASA-N
XLogP2.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455589
1-[4-[(E)-but-2-enoxy]phenyl]butan-2-amine
CID 60907948
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-[2-[(E)-but-2-enoxy]-5-chlorophenyl]butan-2-amine
CID 54929309
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60908354
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895
1-[4-(3,4-dimethoxyphenyl)phenyl]butan-2-amine
CID 170888861

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine?
The IUPAC name of 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine (CID 54928940) is 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine is C/C=C/COc1ccc(CC(N)CC)cc1OC.
What is the InChIKey of 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine?
The InChIKey is PTHWAXXJQPPUID-GQCTYLIASA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-6-9-18-14-8-7-12(10-13(16)5-2)11-15(14)17-3/h4,6-8,11,13H,5,9-10,16H2,1-3H3/b6-4+.
What are the key properties of 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine?
1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine has a molecular weight of 249.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 54928940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).