5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine

C13H17F2NO — CID 76997203

IUPAC5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine
SMILESCC(=CCN)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO/c1-10(8-9-16)2-3-11-4-6-12(7-5-11)17-13(14)15/h4-8,13H,2-3,9,16H2,1H3
InChIKeyLMGSUIWJBFNIMY-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.13
Rot. Bonds6

About 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine

5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine (PubChem CID 76997203) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine
PubChem CID76997203
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine
SMILESCC(=CCN)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO/c1-10(8-9-16)2-3-11-4-6-12(7-5-11)17-13(14)15/h4-8,13H,2-3,9,16H2,1H3
InChIKeyLMGSUIWJBFNIMY-UHFFFAOYSA-N
XLogP3.13
TPSA35.25 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 ≤ 53.13
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

3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
6-(4-methoxyphenyl)-4-methylhex-3-en-1-amine
CID 76997298
N-[(2S)-1-aminopropan-2-yl]-3-[4-(difluoromethoxy)phenyl]propanamide
CID 120507742
N-(1-aminopropan-2-yl)-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 119584021
N-(1-amino-2-methylpropan-2-yl)-3-[4-(difluoromethoxy)phenyl]propanamide
CID 119523960
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
N-(3-amino-2-methylpropyl)-3-[4-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119998237
N-[3-(aminomethyl)pentan-3-yl]-3-[4-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119571012
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
3-[4-(difluoromethoxy)phenyl]-N-methylsulfonylpropanamide
CID 146154209
3-[3-(difluoromethoxy)phenyl]but-2-en-1-amine
CID 76996884

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine (CID 76997203) is 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine is CC(=CCN)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine?
The InChIKey is LMGSUIWJBFNIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-10(8-9-16)2-3-11-4-6-12(7-5-11)17-13(14)15/h4-8,13H,2-3,9,16H2,1H3.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine?
5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine has a molecular weight of 241.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine is sourced from PubChem (CID 76997203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).