N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine

C16H26FN3 — CID 63164577

IUPACN,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine
SMILESCCN(CC)C1CCN(c2ccc(CNC)cc2F)C1
InChIInChI=1S/C16H26FN3/c1-4-19(5-2)14-8-9-20(12-14)16-7-6-13(11-18-3)10-15(16)17/h6-7,10,14,18H,4-5,8-9,11-12H2,1-3H3
InChIKeyXPOYMZOHOXQPFC-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.47
Rot. Bonds6

About N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine

N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine (PubChem CID 63164577) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine
PubChem CID63164577
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC NameN,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine
SMILESCCN(CC)C1CCN(c2ccc(CNC)cc2F)C1
InChIInChI=1S/C16H26FN3/c1-4-19(5-2)14-8-9-20(12-14)16-7-6-13(11-18-3)10-15(16)17/h6-7,10,14,18H,4-5,8-9,11-12H2,1-3H3
InChIKeyXPOYMZOHOXQPFC-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine (CID 63164577) is N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine is CCN(CC)C1CCN(c2ccc(CNC)cc2F)C1.
What is the InChIKey of N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is XPOYMZOHOXQPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-4-19(5-2)14-8-9-20(12-14)16-7-6-13(11-18-3)10-15(16)17/h6-7,10,14,18H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine?
N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 279.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 63164577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).