2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol

C14H18FNO2 — CID 104553979

IUPAC2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H18FNO2/c1-11(10-18)16(2)9-12-5-6-14(15)13(8-12)4-3-7-17/h5-6,8,11,17-18H,7,9-10H2,1-2H3
InChIKeyJVDNDZRSKJZKGR-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.98
Rot. Bonds4

About 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol

2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol (PubChem CID 104553979) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
PubChem CID104553979
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H18FNO2/c1-11(10-18)16(2)9-12-5-6-14(15)13(8-12)4-3-7-17/h5-6,8,11,17-18H,7,9-10H2,1-2H3
InChIKeyJVDNDZRSKJZKGR-UHFFFAOYSA-N
XLogP0.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 79483023
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 54970221
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061
3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284667
2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137602
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
CID 104555121
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol?
The IUPAC name of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol (CID 104553979) is 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol.
What is the SMILES notation for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol?
The canonical SMILES for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol is CC(CO)N(C)Cc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol?
The InChIKey is JVDNDZRSKJZKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-11(10-18)16(2)9-12-5-6-14(15)13(8-12)4-3-7-17/h5-6,8,11,17-18H,7,9-10H2,1-2H3.
What are the key properties of 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol?
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol has a molecular weight of 251.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol is sourced from PubChem (CID 104553979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).