1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine

C13H20FN3 — CID 21105638

IUPAC1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCNc1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C13H20FN3/c1-15-10-4-5-13(12(14)8-10)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyJJEQLJMKLMTOGW-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.01
Rot. Bonds3

About 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 21105638) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID21105638
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCNc1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C13H20FN3/c1-15-10-4-5-13(12(14)8-10)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyJJEQLJMKLMTOGW-UHFFFAOYSA-N
XLogP2.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 21105638) is 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine is CNc1ccc(N2CCC(N(C)C)C2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is JJEQLJMKLMTOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-15-10-4-5-13(12(14)8-10)17-7-6-11(9-17)16(2)3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 237.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 21105638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).