3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

C17H25NO3 — CID 82938802

IUPAC3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCCN(Cc1cc(OC)ccc1C#CCO)C(C)C
InChIInChI=1S/C17H25NO3/c1-14(2)18(9-11-20-3)13-16-12-17(21-4)8-7-15(16)6-5-10-19/h7-8,12,14,19H,9-11,13H2,1-4H3
InChIKeyMIEYRTMSYFBDBY-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.90
Rot. Bonds7

About 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 82938802) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID82938802
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCOCCN(Cc1cc(OC)ccc1C#CCO)C(C)C
InChIInChI=1S/C17H25NO3/c1-14(2)18(9-11-20-3)13-16-12-17(21-4)8-7-15(16)6-5-10-19/h7-8,12,14,19H,9-11,13H2,1-4H3
InChIKeyMIEYRTMSYFBDBY-UHFFFAOYSA-N
XLogP1.90
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 82938802) is 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is COCCN(Cc1cc(OC)ccc1C#CCO)C(C)C.
What is the InChIKey of 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is MIEYRTMSYFBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14(2)18(9-11-20-3)13-16-12-17(21-4)8-7-15(16)6-5-10-19/h7-8,12,14,19H,9-11,13H2,1-4H3.
What are the key properties of 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 291.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 82938802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).