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

C17H23FN2 — CID 79706712

IUPAC3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC1(C)CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H23FN2/c1-17(2)6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11H,4,6-8,12-13,19H2,1-2H3
InChIKeyKACVTRAJMJKTHZ-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.76
Rot. Bonds2

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

3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79706712) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79706712
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC1(C)CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C17H23FN2/c1-17(2)6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11H,4,6-8,12-13,19H2,1-2H3
InChIKeyKACVTRAJMJKTHZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697073
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione
CID 79697633
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83044125
[3-fluoro-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 107390827
[4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102935399
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357972

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79706712) is 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is CC1(C)CCCN(Cc2cc(F)cc(C#CCN)c2)C1.
What is the InChIKey of 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is KACVTRAJMJKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-17(2)6-4-8-20(13-17)12-15-9-14(5-3-7-19)10-16(18)11-15/h9-11H,4,6-8,12-13,19H2,1-2H3.
What are the key properties of 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 274.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).