5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol

C16H23FN2O — CID 107203671

IUPAC5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
SMILESCN(CCCCCO)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C16H23FN2O/c1-19(10-3-2-4-11-20)13-14-7-8-16(17)15(12-14)6-5-9-18/h7-8,12,20H,2-4,9-11,13,18H2,1H3
InChIKeyYYQSCILOCBAKPP-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.73
Rot. Bonds7

About 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol

5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol (PubChem CID 107203671) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
PubChem CID107203671
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
SMILESCN(CCCCCO)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C16H23FN2O/c1-19(10-3-2-4-11-20)13-14-7-8-16(17)15(12-14)6-5-9-18/h7-8,12,20H,2-4,9-11,13,18H2,1H3
InChIKeyYYQSCILOCBAKPP-UHFFFAOYSA-N
XLogP1.73
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
CID 54968865
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
methyl 2-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzoate
CID 107200721
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 54970221
5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol
CID 107203692
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 82747867
6-[methyl(thiophen-3-ylmethyl)amino]hexan-1-ol
CID 103737759
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-1-ol
CID 115217645

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol?
The IUPAC name of 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol (CID 107203671) is 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol?
The canonical SMILES for 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol is CN(CCCCCO)Cc1ccc(F)c(C#CCN)c1.
What is the InChIKey of 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol?
The InChIKey is YYQSCILOCBAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-19(10-3-2-4-11-20)13-14-7-8-16(17)15(12-14)6-5-9-18/h7-8,12,20H,2-4,9-11,13,18H2,1H3.
What are the key properties of 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol?
5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol has a molecular weight of 278.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol is sourced from PubChem (CID 107203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).