4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol

C17H22FNO2 — CID 79698130

IUPAC4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCOCCN(Cc1cc(F)cc(C#CCCO)c1)C1CC1
InChIInChI=1S/C17H22FNO2/c1-21-9-7-19(17-5-6-17)13-15-10-14(4-2-3-8-20)11-16(18)12-15/h10-12,17,20H,3,5-9,13H2,1H3
InChIKeyZZXVDWUCZFIYKO-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.17
Rot. Bonds7

About 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79698130) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79698130
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCOCCN(Cc1cc(F)cc(C#CCCO)c1)C1CC1
InChIInChI=1S/C17H22FNO2/c1-21-9-7-19(17-5-6-17)13-15-10-14(4-2-3-8-20)11-16(18)12-15/h10-12,17,20H,3,5-9,13H2,1H3
InChIKeyZZXVDWUCZFIYKO-UHFFFAOYSA-N
XLogP2.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79698130) is 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is COCCN(Cc1cc(F)cc(C#CCCO)c1)C1CC1.
What is the InChIKey of 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is ZZXVDWUCZFIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-9-7-19(17-5-6-17)13-15-10-14(4-2-3-8-20)11-16(18)12-15/h10-12,17,20H,3,5-9,13H2,1H3.
What are the key properties of 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79698130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).