N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine

C16H22FNO — CID 107717623

IUPACN-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine
SMILESCC#CCCOc1ccc(C(C)NCCC)c(F)c1
InChIInChI=1S/C16H22FNO/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,5,7,10-11H2,1-3H3
InChIKeyAJXYJTLHUKIPGR-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.68
Rot. Bonds7

About N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine

N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine (PubChem CID 107717623) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine
PubChem CID107717623
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC NameN-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine
SMILESCC#CCCOc1ccc(C(C)NCCC)c(F)c1
InChIInChI=1S/C16H22FNO/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,5,7,10-11H2,1-3H3
InChIKeyAJXYJTLHUKIPGR-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 3-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]propanoate
CID 107717592
N-[1-[2-fluoro-4-(2-methoxypropoxy)phenyl]ethyl]propan-1-amine
CID 107717881
1-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylpropan-2-ol
CID 107717911
N-[1-[2-fluoro-4-(2-pyrazol-1-ylethoxy)phenyl]ethyl]propan-1-amine
CID 107717703
N-[1-[4-(2-chloroprop-2-enoxy)-2-fluorophenyl]ethyl]propan-1-amine
CID 107717673
N-[1-[2-fluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 107717617
N-[1-[2-fluoro-4-(thiophen-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 107717923
N-[1-(4-cyclohexyloxy-2-fluorophenyl)ethyl]propan-1-amine
CID 107717660
2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile
CID 107717983
1-[4-(2-butoxyethoxy)-2-fluorophenyl]-N-ethylethanamine
CID 107717524
1-bromo-2-fluoro-4-pent-3-ynoxybenzene
CID 104743936
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]pentan-1-amine
CID 43757588

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine (CID 107717623) is N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine is CC#CCCOc1ccc(C(C)NCCC)c(F)c1.
What is the InChIKey of N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine?
The InChIKey is AJXYJTLHUKIPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,5,7,10-11H2,1-3H3.
What are the key properties of N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine?
N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine has a molecular weight of 263.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107717623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).