3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine

C16H21FN2O — CID 81325676

IUPAC3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCCCN2CCCC2)c1
InChIInChI=1S/C16H21FN2O/c17-15-11-14(5-3-6-18)12-16(13-15)20-10-4-9-19-7-1-2-8-19/h11-13H,1-2,4,6-10,18H2
InChIKeyKRMGUERBEREGHS-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.00
Rot. Bonds5

About 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine

3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 81325676) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID81325676
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCCCN2CCCC2)c1
InChIInChI=1S/C16H21FN2O/c17-15-11-14(5-3-6-18)12-16(13-15)20-10-4-9-19-7-1-2-8-19/h11-13H,1-2,4,6-10,18H2
InChIKeyKRMGUERBEREGHS-UHFFFAOYSA-N
XLogP2.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 81326509
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326532
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
1-[3-[4-(4-piperidin-1-ylbut-1-ynyl)phenoxy]propyl]piperidine
CID 15941902
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine (CID 81325676) is 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(OCCCN2CCCC2)c1.
What is the InChIKey of 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is KRMGUERBEREGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c17-15-11-14(5-3-6-18)12-16(13-15)20-10-4-9-19-7-1-2-8-19/h11-13H,1-2,4,6-10,18H2.
What are the key properties of 3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 276.36 g/mol, XLogP of 2.00, 5 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-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81325676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).