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

C17H22FNO — CID 63954826

IUPAC4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(F)cc1C#CCCO)CC1CC1
InChIInChI=1S/C17H22FNO/c1-2-19(12-14-6-7-14)13-16-8-9-17(18)11-15(16)5-3-4-10-20/h8-9,11,14,20H,2,4,6-7,10,12-13H2,1H3
InChIKeySYMJMJFTPITHHW-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.79
Rot. Bonds6

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

4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 63954826) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID63954826
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(F)cc1C#CCCO)CC1CC1
InChIInChI=1S/C17H22FNO/c1-2-19(12-14-6-7-14)13-16-8-9-17(18)11-15(16)5-3-4-10-20/h8-9,11,14,20H,2,4,6-7,10,12-13H2,1H3
InChIKeySYMJMJFTPITHHW-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 107400834
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
4-[2-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 62383929
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile
CID 54988651
4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 62383041
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
4-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-2-carbonitrile
CID 79670510
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871
3-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325221

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 63954826) is 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is CCN(Cc1ccc(F)cc1C#CCCO)CC1CC1.
What is the InChIKey of 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is SYMJMJFTPITHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-2-19(12-14-6-7-14)13-16-8-9-17(18)11-15(16)5-3-4-10-20/h8-9,11,14,20H,2,4,6-7,10,12-13H2,1H3.
What are the key properties of 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 275.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 63954826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).