3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C17H23FN2O — CID 63211061

IUPAC3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(CCN1CCCC1)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C17H23FN2O/c1-19(10-11-20-8-2-3-9-20)14-15-6-7-17(18)16(13-15)5-4-12-21/h6-7,13,21H,2-3,8-12,14H2,1H3
InChIKeyIAMLLZLSLDSMQN-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.70
Rot. Bonds5

About 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 63211061) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID63211061
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(CCN1CCCC1)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C17H23FN2O/c1-19(10-11-20-8-2-3-9-20)14-15-6-7-17(18)16(13-15)5-4-12-21/h6-7,13,21H,2-3,8-12,14H2,1H3
InChIKeyIAMLLZLSLDSMQN-UHFFFAOYSA-N
XLogP1.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.70
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 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 63211061) is 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(CCN1CCCC1)Cc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is IAMLLZLSLDSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-19(10-11-20-8-2-3-9-20)14-15-6-7-17(18)16(13-15)5-4-12-21/h6-7,13,21H,2-3,8-12,14H2,1H3.
What are the key properties of 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 290.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63211061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).