3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C17H23FN2O — CID 79697073

IUPAC3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCOC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H23FN2O/c1-2-21-17-6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,17H,2,4,6-8,12-13,19H2,1H3
InChIKeyDNGHGAXSTCSEKN-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.14
Rot. Bonds4

About 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79697073) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79697073
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCOC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H23FN2O/c1-2-21-17-6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,17H,2,4,6-8,12-13,19H2,1H3
InChIKeyDNGHGAXSTCSEKN-UHFFFAOYSA-N
XLogP2.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79697073) is 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is CCOC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1.
What is the InChIKey of 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is DNGHGAXSTCSEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-2-21-17-6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11,17H,2,4,6-8,12-13,19H2,1H3.
What are the key properties of 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 290.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79697073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).