(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine

C15H23NO2 — CID 115629151

IUPAC(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C15H23NO2/c1-4-6-7-10-16-12-13-8-9-14(18-5-2)15(11-13)17-3/h4,6,8-9,11,16H,5,7,10,12H2,1-3H3/b6-4+
InChIKeyHBZMARNJQHIATH-GQCTYLIASA-N
MW249.35 g/mol
LogP3.15
Rot. Bonds8

About (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine

(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine (PubChem CID 115629151) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine
PubChem CID115629151
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C15H23NO2/c1-4-6-7-10-16-12-13-8-9-14(18-5-2)15(11-13)17-3/h4,6,8-9,11,16H,5,7,10,12H2,1-3H3/b6-4+
InChIKeyHBZMARNJQHIATH-GQCTYLIASA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-5-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 115629089
N'-[(4-ethoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 60887964
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
(E)-N-[(4-ethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629115
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
3-ethenoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 28726433
1-(4-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60736257
N'-hydroxy-2-methoxy-4-[[[(E)-pent-3-enyl]amino]methyl]benzenecarboximidamide
CID 106789997
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine (CID 115629151) is (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1ccc(OCC)c(OC)c1.
What is the InChIKey of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine?
The InChIKey is HBZMARNJQHIATH-GQCTYLIASA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-6-7-10-16-12-13-8-9-14(18-5-2)15(11-13)17-3/h4,6,8-9,11,16H,5,7,10,12H2,1-3H3/b6-4+.
What are the key properties of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine?
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine has a molecular weight of 249.35 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115629151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).