1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine

C13H17F2N — CID 105000633

IUPAC1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H17F2N/c1-4-6-16-13(5-2)10-7-9(3)11(14)8-12(10)15/h5,7-8,13,16H,2,4,6H2,1,3H3
InChIKeyIUFJOPASSYNPOT-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.50
Rot. Bonds5

About 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine

1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine (PubChem CID 105000633) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine
PubChem CID105000633
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H17F2N/c1-4-6-16-13(5-2)10-7-9(3)11(14)8-12(10)15/h5,7-8,13,16H,2,4,6H2,1,3H3
InChIKeyIUFJOPASSYNPOT-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.50
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-fluoro-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 81277074
1-(2,4-difluoro-5-methylphenyl)prop-2-enylhydrazine
CID 105318072
1-(2-fluoro-3-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000986
1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000814
1-(2,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001064
1-(3,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001020
1-(2,4-difluoro-5-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 79725643
N-[(2,4-difluoro-5-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006297
1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862
1-(1,5-dimethylpyrazol-4-yl)-N-propylprop-2-en-1-amine
CID 105161099
N-[1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 81045921
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylpentan-1-amine
CID 79724625

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine (CID 105000633) is 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine is C=CC(NCCC)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine?
The InChIKey is IUFJOPASSYNPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-4-6-16-13(5-2)10-7-9(3)11(14)8-12(10)15/h5,7-8,13,16H,2,4,6H2,1,3H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine?
1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine has a molecular weight of 225.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105000633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).