3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine

C16H21FN2O — CID 102964533

IUPAC3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C16H21FN2O/c1-20-16-5-3-7-19(12-16)11-14-8-13(4-2-6-18)9-15(17)10-14/h8-10,16H,3,5-7,11-12,18H2,1H3
InChIKeyPJCGHPLOSAVBDT-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.75
Rot. Bonds3

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

3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 102964533) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID102964533
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESCOC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C16H21FN2O/c1-20-16-5-3-7-19(12-16)11-14-8-13(4-2-6-18)9-15(17)10-14/h8-10,16H,3,5-7,11-12,18H2,1H3
InChIKeyPJCGHPLOSAVBDT-UHFFFAOYSA-N
XLogP1.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697073
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706712
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79704277
3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 79706285
3-[4-methoxy-2-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964528
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 102964533) is 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is COC1CCCN(Cc2cc(F)cc(C#CCN)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is PJCGHPLOSAVBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-20-16-5-3-7-19(12-16)11-14-8-13(4-2-6-18)9-15(17)10-14/h8-10,16H,3,5-7,11-12,18H2,1H3.
What are the key properties of 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 276.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 102964533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).