3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C17H23NO3 — CID 102869818

IUPAC3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(CCO)C1CCC1
InChIInChI=1S/C17H23NO3/c1-21-17-8-7-14(4-3-10-19)12-15(17)13-18(9-11-20)16-5-2-6-16/h7-8,12,16,19-20H,2,5-6,9-11,13H2,1H3
InChIKeyOWHHXVCNKDJNIK-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.39
Rot. Bonds6

About 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 102869818) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID102869818
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(CCO)C1CCC1
InChIInChI=1S/C17H23NO3/c1-21-17-8-7-14(4-3-10-19)12-15(17)13-18(9-11-20)16-5-2-6-16/h7-8,12,16,19-20H,2,5-6,9-11,13H2,1H3
InChIKeyOWHHXVCNKDJNIK-UHFFFAOYSA-N
XLogP1.39
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclobutyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]ethanol
CID 102676925
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
2-[(5-bromo-2-methoxyphenyl)methyl-cyclohexylamino]ethanol
CID 60694517
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
2-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]ethanol
CID 60510272
1-[3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60911414
3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 63631805
2-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 60774401
2-[(5-amino-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 54995976
2-[[3-(aminomethyl)-4-methoxyphenyl]methyl-cyclobutylamino]ethanol
CID 102860731
3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54994778
3-[cyclobutyl-[(2-methoxyphenyl)methyl]amino]propan-1-ol
CID 103892705

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 102869818) is 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)cc1CN(CCO)C1CCC1.
What is the InChIKey of 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is OWHHXVCNKDJNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-17-8-7-14(4-3-10-19)12-15(17)13-18(9-11-20)16-5-2-6-16/h7-8,12,16,19-20H,2,5-6,9-11,13H2,1H3.
What are the key properties of 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 289.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102869818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).