N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine

C13H18FNO — CID 115727846

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO/c1-5-9(2)15-10(3)11-6-7-13(16-4)12(14)8-11/h5-10,15H,1H2,2-4H3
InChIKeyYUAQJNYYBREXKP-UHFFFAOYSA-N
MW223.29 g/mol
LogP3.06
Rot. Bonds5

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine (PubChem CID 115727846) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
PubChem CID115727846
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO/c1-5-9(2)15-10(3)11-6-7-13(16-4)12(14)8-11/h5-10,15H,1H2,2-4H3
InChIKeyYUAQJNYYBREXKP-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]but-3-en-2-amine
CID 115728047
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
N-[1-(5-chlorothiophen-3-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 102976328
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine (CID 115727846) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine is C=CC(C)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine?
The InChIKey is YUAQJNYYBREXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-5-9(2)15-10(3)11-6-7-13(16-4)12(14)8-11/h5-10,15H,1H2,2-4H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine has a molecular weight of 223.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine is sourced from PubChem (CID 115727846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).