1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine

C14H20FN — CID 116660920

IUPAC1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(C)ccc1F
InChIInChI=1S/C14H20FN/c1-4-6-14(16-9-5-2)12-10-11(3)7-8-13(12)15/h4,7-8,10,14,16H,1,5-6,9H2,2-3H3
InChIKeyGWXSEFUNRCQSHQ-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.75
Rot. Bonds6

About 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine

1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine (PubChem CID 116660920) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
PubChem CID116660920
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(C)ccc1F
InChIInChI=1S/C14H20FN/c1-4-6-14(16-9-5-2)12-10-11(3)7-8-13(12)15/h4,7-8,10,14,16H,1,5-6,9H2,2-3H3
InChIKeyGWXSEFUNRCQSHQ-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-propylbut-3-en-1-amine
CID 63081783
N-[2-cyclobutyl-1-(2-fluoro-5-methylphenyl)ethyl]propan-1-amine
CID 115863518
1-(2-fluoro-5-methylphenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 115346847
N-[1-(2-fluoro-5-methylphenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63415224
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 116660748
1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
CID 115815047
1-(2-fluoro-5-methylphenyl)but-3-en-1-ol
CID 116659989
N-[1-(2-fluorophenyl)but-3-enyl]pentan-1-amine
CID 4711979
N-[1-(5-bromo-2-fluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527246
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-fluoro-5-methylphenyl)ethyl]propan-1-amine
CID 105019681
N-[1-(2-fluoro-5-methylphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105030418
1-(2-fluoro-5-methylphenyl)pent-4-enylhydrazine
CID 105311474

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine (CID 116660920) is 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1cc(C)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine?
The InChIKey is GWXSEFUNRCQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN/c1-4-6-14(16-9-5-2)12-10-11(3)7-8-13(12)15/h4,7-8,10,14,16H,1,5-6,9H2,2-3H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine?
1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine has a molecular weight of 221.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 116660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).