3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C18H18FNO — CID 79697897

IUPAC3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C18H18FNO/c1-2-14-5-3-7-18(12-14)21-13-16-9-15(6-4-8-20)10-17(19)11-16/h3,5,7,9-12H,2,8,13,20H2,1H3
InChIKeyUBUIQKDFFOYECZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.28
Rot. Bonds4

About 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79697897) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79697897
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C18H18FNO/c1-2-14-5-3-7-18(12-14)21-13-16-9-15(6-4-8-20)10-17(19)11-16/h3,5,7,9-12H,2,8,13,20H2,1H3
InChIKeyUBUIQKDFFOYECZ-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.28
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-aminoprop-1-ynyl)-5-fluorophenyl]methoxy]phenyl]methanol
CID 79698141
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880
1-[(3-ethylphenoxy)methyl]-3,5-difluorobenzene
CID 105409859
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
3-(3,5-difluorophenyl)-5-[(3-ethylphenoxy)methyl]pyridine
CID 46044362

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79697897) is 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is CCc1cccc(OCc2cc(F)cc(C#CCN)c2)c1.
What is the InChIKey of 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is UBUIQKDFFOYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-2-14-5-3-7-18(12-14)21-13-16-9-15(6-4-8-20)10-17(19)11-16/h3,5,7,9-12H,2,8,13,20H2,1H3.
What are the key properties of 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 283.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).