5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol

C13H16FNO — CID 104582819

IUPAC5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol
SMILESC#CCC(C)NC(C)c1ccc(F)cc1O
InChIInChI=1S/C13H16FNO/c1-4-5-9(2)15-10(3)12-7-6-11(14)8-13(12)16/h1,6-10,15-16H,5H2,2-3H3
InChIKeyMOUOVPBBZIOSBI-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.59
Rot. Bonds4

About 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol

5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol (PubChem CID 104582819) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol
PubChem CID104582819
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol
SMILESC#CCC(C)NC(C)c1ccc(F)cc1O
InChIInChI=1S/C13H16FNO/c1-4-5-9(2)15-10(3)12-7-6-11(14)8-13(12)16/h1,6-10,15-16H,5H2,2-3H3
InChIKeyMOUOVPBBZIOSBI-UHFFFAOYSA-N
XLogP2.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
5-fluoro-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 63066533
5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 104584218
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
5-fluoro-2-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]phenol
CID 63067487
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
2-[1-[1-(4-ethylphenyl)ethylamino]ethyl]-5-fluorophenol
CID 63065853
5-fluoro-2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]phenol
CID 81350079
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol (CID 104582819) is 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol is C#CCC(C)NC(C)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol?
The InChIKey is MOUOVPBBZIOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-5-9(2)15-10(3)12-7-6-11(14)8-13(12)16/h1,6-10,15-16H,5H2,2-3H3.
What are the key properties of 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol?
5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol has a molecular weight of 221.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol is sourced from PubChem (CID 104582819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).