3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine

C16H22FN3O — CID 114675731

IUPAC3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCN1CCN(CCOc2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C16H22FN3O/c1-19-7-9-20(10-8-19)11-12-21-16-13-14(3-2-6-18)4-5-15(16)17/h4-5,13H,6-12,18H2,1H3
InChIKeyNTAUYEKXPCNJOF-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.76
Rot. Bonds4

About 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 114675731) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID114675731
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCN1CCN(CCOc2cc(C#CCN)ccc2F)CC1
InChIInChI=1S/C16H22FN3O/c1-19-7-9-20(10-8-19)11-12-21-16-13-14(3-2-6-18)4-5-15(16)17/h4-5,13H,6-12,18H2,1H3
InChIKeyNTAUYEKXPCNJOF-UHFFFAOYSA-N
XLogP0.76
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 114675731) is 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine is CN1CCN(CCOc2cc(C#CCN)ccc2F)CC1.
What is the InChIKey of 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is NTAUYEKXPCNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-19-7-9-20(10-8-19)11-12-21-16-13-14(3-2-6-18)4-5-15(16)17/h4-5,13H,6-12,18H2,1H3.
What are the key properties of 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 291.37 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114675731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).