1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine

C15H23F2N2O+ — CID 57132973

IUPAC1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine
SMILESCC1CC[N+](N)(CCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H23F2N2O/c1-12-5-8-19(18,9-6-12)7-2-10-20-13-3-4-14(16)15(17)11-13/h3-4,11-12H,2,5-10,18H2,1H3/q+1
InChIKeyKRNPMXPRFBNJRI-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.85
Rot. Bonds5

About 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine

1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine (PubChem CID 57132973) has the molecular formula C15H23F2N2O+ and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine
PubChem CID57132973
Molecular FormulaC15H23F2N2O+
Molecular Weight285.36 g/mol
Exact Mass285.18
IUPAC Name1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine
SMILESCC1CC[N+](N)(CCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H23F2N2O/c1-12-5-8-19(18,9-6-12)7-2-10-20-13-3-4-14(16)15(17)11-13/h3-4,11-12H,2,5-10,18H2,1H3/q+1
InChIKeyKRNPMXPRFBNJRI-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-difluorophenoxy)ethyl]-1-methylhydrazine
CID 82282452
2-[1-[3-(3,4-difluorophenoxy)propyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
CID 50905308
5-[2-(3,4-difluorophenoxy)ethoxy]pentan-1-amine
CID 82353668
4-[2-(3,4-difluorophenoxy)ethoxy]-2-methylaniline
CID 39379204
N'-[2-(3,4-difluorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111806118
2-[(3,4-difluorophenoxy)methyl]cyclopropan-1-amine
CID 112547463
1-amino-6-(3,4-difluorophenoxy)-2-methylhexan-2-ol
CID 64814224
N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 65200968
1-[4-(3,4-difluorophenoxy)butyl]-N-ethylpiperidin-4-amine;hydrochloride
CID 18511685
4-but-3-ynoxy-1,2-difluorobenzene
CID 63656648
4-[2-(3,4-difluorophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67180774
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine?
The IUPAC name of 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine (CID 57132973) is 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine.
What is the SMILES notation for 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine?
The canonical SMILES for 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine is CC1CC[N+](N)(CCCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine?
The InChIKey is KRNPMXPRFBNJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N2O/c1-12-5-8-19(18,9-6-12)7-2-10-20-13-3-4-14(16)15(17)11-13/h3-4,11-12H,2,5-10,18H2,1H3/q+1.
What are the key properties of 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine?
1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine has a molecular weight of 285.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenoxy)propyl]-4-methylpiperidin-1-ium-1-amine is sourced from PubChem (CID 57132973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).