N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine

C15H20FNO — CID 106226821

IUPACN-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(F)c(OC)c1
InChIInChI=1S/C15H20FNO/c1-5-7-13(6-2)17-11(3)12-8-9-14(16)15(10-12)18-4/h2,8-11,13,17H,5,7H2,1,3-4H3
InChIKeyLMOSQYLJQZRHAB-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.29
Rot. Bonds6

About N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine (PubChem CID 106226821) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
PubChem CID106226821
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(F)c(OC)c1
InChIInChI=1S/C15H20FNO/c1-5-7-13(6-2)17-11(3)12-8-9-14(16)15(10-12)18-4/h2,8-11,13,17H,5,7H2,1,3-4H3
InChIKeyLMOSQYLJQZRHAB-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.29
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

N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
CID 103520524
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
CID 106227116
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 83076160
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
CID 114160896
1-(4-fluoro-3-methoxyphenyl)-2-methylpentan-1-amine
CID 107894085
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
N-(1-pyridin-4-ylethyl)hex-1-yn-3-amine
CID 103520520

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine (CID 106226821) is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccc(F)c(OC)c1.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is LMOSQYLJQZRHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-5-7-13(6-2)17-11(3)12-8-9-14(16)15(10-12)18-4/h2,8-11,13,17H,5,7H2,1,3-4H3.
What are the key properties of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine?
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 249.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).