3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine

C15H16FN3O — CID 61493810

IUPAC3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1nccn1CCOc1ccc(F)cc1C#CCN
InChIInChI=1S/C15H16FN3O/c1-12-18-7-8-19(12)9-10-20-15-5-4-14(16)11-13(15)3-2-6-17/h4-5,7-8,11H,6,9-10,17H2,1H3
InChIKeyRRFMLWVZKPZVFH-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.72
Rot. Bonds4

About 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 61493810) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID61493810
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1nccn1CCOc1ccc(F)cc1C#CCN
InChIInChI=1S/C15H16FN3O/c1-12-18-7-8-19(12)9-10-20-15-5-4-14(16)11-13(15)3-2-6-17/h4-5,7-8,11H,6,9-10,17H2,1H3
InChIKeyRRFMLWVZKPZVFH-UHFFFAOYSA-N
XLogP1.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493775
1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493698
3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051752
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 61493810) is 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine is Cc1nccn1CCOc1ccc(F)cc1C#CCN.
What is the InChIKey of 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is RRFMLWVZKPZVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-12-18-7-8-19(12)9-10-20-15-5-4-14(16)11-13(15)3-2-6-17/h4-5,7-8,11H,6,9-10,17H2,1H3.
What are the key properties of 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 273.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 61493810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).