3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

C13H17F2NO — CID 79337388

IUPAC3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-10(9-16-5-6-17-2)7-11-3-4-12(14)13(15)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyHULTYEJGYLJTRT-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.60
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (PubChem CID 79337388) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
PubChem CID79337388
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-10(9-16-5-6-17-2)7-11-3-4-12(14)13(15)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyHULTYEJGYLJTRT-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 81156215
(E)-3-(3-chloro-5-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 114455133
3-(3,5-dichlorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79337172
3-(3,4-difluorophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337268
N-(2-methoxyethyl)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79337069
(E)-N-(2-methoxyethyl)-2-methyl-3-(2-methylquinolin-6-yl)prop-2-en-1-amine
CID 105379788
N-(2-methoxyethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79344316
N-(2-methoxyethyl)-2-methyl-3-(3-nitrophenyl)prop-2-en-1-amine
CID 79337978
4-(3-bromo-2-methylprop-1-enyl)-1,2-difluorobenzene
CID 79324340
3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344481
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79338510
3-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338174

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (CID 79337388) is 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is COCCNCC(C)=Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The InChIKey is HULTYEJGYLJTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-10(9-16-5-6-17-2)7-11-3-4-12(14)13(15)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine has a molecular weight of 241.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 79337388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).