4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol

C15H20FNO — CID 54969597

IUPAC4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCCN(C)Cc1ccc(C#CCCO)cc1F
InChIInChI=1S/C15H20FNO/c1-3-9-17(2)12-14-8-7-13(11-15(14)16)6-4-5-10-18/h7-8,11,18H,3,5,9-10,12H2,1-2H3
InChIKeyVQLKJBDTRBBDRT-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.40
Rot. Bonds5

About 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 54969597) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID54969597
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCCN(C)Cc1ccc(C#CCCO)cc1F
InChIInChI=1S/C15H20FNO/c1-3-9-17(2)12-14-8-7-13(11-15(14)16)6-4-5-10-18/h7-8,11,18H,3,5,9-10,12H2,1-2H3
InChIKeyVQLKJBDTRBBDRT-UHFFFAOYSA-N
XLogP2.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.40
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

3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974717
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 112663926
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817532
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpropan-1-amine
CID 43270934
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol (CID 54969597) is 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol is CCCN(C)Cc1ccc(C#CCCO)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is VQLKJBDTRBBDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-3-9-17(2)12-14-8-7-13(11-15(14)16)6-4-5-10-18/h7-8,11,18H,3,5,9-10,12H2,1-2H3.
What are the key properties of 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 249.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54969597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).