3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C16H21FN2 — CID 79706050

IUPAC3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC1CN(Cc2cc(F)cc(C#CCN)c2)CC1C
InChIInChI=1S/C16H21FN2/c1-12-9-19(10-13(12)2)11-15-6-14(4-3-5-18)7-16(17)8-15/h6-8,12-13H,5,9-11,18H2,1-2H3
InChIKeyWLIDOYUAZSTVRE-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.22
Rot. Bonds2

About 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79706050) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79706050
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCC1CN(Cc2cc(F)cc(C#CCN)c2)CC1C
InChIInChI=1S/C16H21FN2/c1-12-9-19(10-13(12)2)11-15-6-14(4-3-5-18)7-16(17)8-15/h6-8,12-13H,5,9-11,18H2,1-2H3
InChIKeyWLIDOYUAZSTVRE-UHFFFAOYSA-N
XLogP2.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.22
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

[4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102935399
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706712
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]-4-propan-2-ylpyrrolidin-2-one
CID 104512503
4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699204
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79706050) is 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is CC1CN(Cc2cc(F)cc(C#CCN)c2)CC1C.
What is the InChIKey of 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is WLIDOYUAZSTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-12-9-19(10-13(12)2)11-15-6-14(4-3-5-18)7-16(17)8-15/h6-8,12-13H,5,9-11,18H2,1-2H3.
What are the key properties of 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 260.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).