1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol

C25H35NO6 — CID 23471099

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
SMILESC=CCOCCOCc1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H35NO6/c1-4-13-30-14-15-31-18-21-7-5-6-8-23(21)32-19-22(27)17-26-12-11-20-9-10-24(28-2)25(16-20)29-3/h4-10,16,22,26-27H,1,11-15,17-19H2,2-3H3
InChIKeyQPZUYILMRPTSKZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.99
Rot. Bonds17

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol (PubChem CID 23471099) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
PubChem CID23471099
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol
SMILESC=CCOCCOCc1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H35NO6/c1-4-13-30-14-15-31-18-21-7-5-6-8-23(21)32-19-22(27)17-26-12-11-20-9-10-24(28-2)25(16-20)29-3/h4-10,16,22,26-27H,1,11-15,17-19H2,2-3H3
InChIKeyQPZUYILMRPTSKZ-UHFFFAOYSA-N
XLogP2.99
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
CID 13374992
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-methyl-8-prop-2-enoxy-3,4-dihydroquinolin-2-one
CID 70581346
5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 14011555
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
CID 75366065

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol (CID 23471099) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol is C=CCOCCOCc1ccccc1OCC(O)CNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol?
The InChIKey is QPZUYILMRPTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-4-13-30-14-15-31-18-21-7-5-6-8-23(21)32-19-22(27)17-26-12-11-20-9-10-24(28-2)25(16-20)29-3/h4-10,16,22,26-27H,1,11-15,17-19H2,2-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol has a molecular weight of 445.56 g/mol, XLogP of 2.99, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-prop-2-enoxyethoxymethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 23471099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).