1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine

C13H18FN — CID 114475629

IUPAC1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cc(C)cc(F)c1
InChIInChI=1S/C13H18FN/c1-9(2)4-5-13(15)11-6-10(3)7-12(14)8-11/h6-8,13H,1,4-5,15H2,2-3H3
InChIKeyMIUICBBHYIGIPP-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.49
Rot. Bonds4

About 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine

1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine (PubChem CID 114475629) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
PubChem CID114475629
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cc(C)cc(F)c1
InChIInChI=1S/C13H18FN/c1-9(2)4-5-13(15)11-6-10(3)7-12(14)8-11/h6-8,13H,1,4-5,15H2,2-3H3
InChIKeyMIUICBBHYIGIPP-UHFFFAOYSA-N
XLogP3.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.49
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-(3,5-difluorophenyl)-4-methylpent-4-en-1-amine
CID 114474387
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
1-(3-fluoro-5-methylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114475635
1-(3-fluoro-5-methylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 115346054
1-(3-fluoro-5-methylphenyl)propan-1-amine
CID 55282781
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
3-amino-3-(3-fluoro-5-methylphenyl)propanamide
CID 55255925
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 105039225
3-ethyl-1-(3-fluoro-5-methylphenyl)pentan-1-amine
CID 82922751
1-(3,4-dichlorophenyl)-4-methylpent-4-en-1-amine
CID 114475615
1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
CID 114474120
(3R)-3-amino-3-(3,5-difluorophenyl)propan-1-ol;hydrochloride
CID 171204525

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The IUPAC name of 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine (CID 114475629) is 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine.
What is the SMILES notation for 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The canonical SMILES for 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine is C=C(C)CCC(N)c1cc(C)cc(F)c1.
What is the InChIKey of 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The InChIKey is MIUICBBHYIGIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-9(2)4-5-13(15)11-6-10(3)7-12(14)8-11/h6-8,13H,1,4-5,15H2,2-3H3.
What are the key properties of 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine has a molecular weight of 207.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine is sourced from PubChem (CID 114475629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).