3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C17H23NO3 — CID 65322041

IUPAC3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CN2CCOCC2(C)C)c1
InChIInChI=1S/C17H23NO3/c1-17(2)13-21-10-8-18(17)12-15-11-16(20-3)7-6-14(15)5-4-9-19/h6-7,11,19H,8-10,12-13H2,1-3H3
InChIKeyRONVMHQQRWOAQG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.65
Rot. Bonds3

About 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 65322041) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID65322041
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CN2CCOCC2(C)C)c1
InChIInChI=1S/C17H23NO3/c1-17(2)13-21-10-8-18(17)12-15-11-16(20-3)7-6-14(15)5-4-9-19/h6-7,11,19H,8-10,12-13H2,1-3H3
InChIKeyRONVMHQQRWOAQG-UHFFFAOYSA-N
XLogP1.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.65
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-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 65322041) is 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)c(CN2CCOCC2(C)C)c1.
What is the InChIKey of 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is RONVMHQQRWOAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)13-21-10-8-18(17)12-15-11-16(20-3)7-6-14(15)5-4-9-19/h6-7,11,19H,8-10,12-13H2,1-3H3.
What are the key properties of 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 289.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65322041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).