2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide

C16H21FN2O2 — CID 107693370

IUPAC2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(CC(N)CC)cc1F
InChIInChI=1S/C16H21FN2O2/c1-4-8-19-16(20)11(3)21-15-7-6-12(10-14(15)17)9-13(18)5-2/h1,6-7,10-11,13H,5,8-9,18H2,2-3H3,(H,19,20)
InChIKeyUNCPXQQKEBKEGY-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.62
Rot. Bonds7

About 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide

2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide (PubChem CID 107693370) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
PubChem CID107693370
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(CC(N)CC)cc1F
InChIInChI=1S/C16H21FN2O2/c1-4-8-19-16(20)11(3)21-15-7-6-12(10-14(15)17)9-13(18)5-2/h1,6-7,10-11,13H,5,8-9,18H2,2-3H3,(H,19,20)
InChIKeyUNCPXQQKEBKEGY-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminobutyl)-4-methylphenoxy]-N-prop-2-ynylpropanamide
CID 63326039
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 114322096
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
2-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-N-prop-2-ynylpropanamide
CID 79795171
2-[4-(2-aminoethyl)-2-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 107692828
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 63320537
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888
2-[2-fluoro-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 107690685
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
3-[4-(2-aminobutyl)-2-fluorophenoxy]-N-propan-2-ylpropanamide
CID 107693264

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide (CID 107693370) is 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(CC(N)CC)cc1F.
What is the InChIKey of 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is UNCPXQQKEBKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-4-8-19-16(20)11(3)21-15-7-6-12(10-14(15)17)9-13(18)5-2/h1,6-7,10-11,13H,5,8-9,18H2,2-3H3,(H,19,20).
What are the key properties of 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide?
2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 292.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 107693370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).