(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

C18H29NO4 — CID 125487765

IUPAC(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
SMILESCC/C=C/CCOC[C@H](O)CNCCOc1ccccc1OC
InChIInChI=1S/C18H29NO4/c1-3-4-5-8-12-22-15-16(20)14-19-11-13-23-18-10-7-6-9-17(18)21-2/h4-7,9-10,16,19-20H,3,8,11-15H2,1-2H3/b5-4+/t16-/m1/s1
InChIKeyXTAYPQWLULFLFP-DWTRPJMMSA-N
MW323.43 g/mol
LogP2.40
Rot. Bonds13

About (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol (PubChem CID 125487765) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
PubChem CID125487765
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
SMILESCC/C=C/CCOC[C@H](O)CNCCOc1ccccc1OC
InChIInChI=1S/C18H29NO4/c1-3-4-5-8-12-22-15-16(20)14-19-11-13-23-18-10-7-6-9-17(18)21-2/h4-7,9-10,16,19-20H,3,8,11-15H2,1-2H3/b5-4+/t16-/m1/s1
InChIKeyXTAYPQWLULFLFP-DWTRPJMMSA-N
XLogP2.40
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
1-(1-adamantyloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 72711820
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 110194017
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
2-but-3-enoxy-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 106401757
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 54039338

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol (CID 125487765) is (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol is CC/C=C/CCOC[C@H](O)CNCCOc1ccccc1OC.
What is the InChIKey of (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The InChIKey is XTAYPQWLULFLFP-DWTRPJMMSA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-4-5-8-12-22-15-16(20)14-19-11-13-23-18-10-7-6-9-17(18)21-2/h4-7,9-10,16,19-20H,3,8,11-15H2,1-2H3/b5-4+/t16-/m1/s1.
What are the key properties of (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 125487765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).