3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine

C16H22FNO2 — CID 106448594

IUPAC3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)COCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FNO2/c1-13(2)11-19-8-9-20-12-15-6-5-14(4-3-7-18)10-16(15)17/h5-6,10,13H,7-9,11-12,18H2,1-2H3
InChIKeyVJBOXIYGMIRVFD-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.33
Rot. Bonds7

About 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine (PubChem CID 106448594) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
PubChem CID106448594
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)COCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FNO2/c1-13(2)11-19-8-9-20-12-15-6-5-14(4-3-7-18)10-16(15)17/h5-6,10,13H,7-9,11-12,18H2,1-2H3
InChIKeyVJBOXIYGMIRVFD-UHFFFAOYSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.33
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-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448592
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
CID 54969217
3-[3-fluoro-4-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284681
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine (CID 106448594) is 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine is CC(C)COCCOCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is VJBOXIYGMIRVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-13(2)11-19-8-9-20-12-15-6-5-14(4-3-7-18)10-16(15)17/h5-6,10,13H,7-9,11-12,18H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 279.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106448594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).