N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine

C23H31FN2 — CID 145176958

IUPACN-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine
SMILESCCNCCCCN1CC(c2ccc(-c3cccc(F)c3C)cc2)C1C
InChIInChI=1S/C23H31FN2/c1-4-25-14-5-6-15-26-16-22(18(26)3)20-12-10-19(11-13-20)21-8-7-9-23(24)17(21)2/h7-13,18,22,25H,4-6,14-16H2,1-3H3
InChIKeyROFZRWJABBOZNL-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.98
Rot. Bonds8

About N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine

N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine (PubChem CID 145176958) has the molecular formula C23H31FN2 and a molecular weight of 354.51 g/mol. Its IUPAC name is N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine
PubChem CID145176958
Molecular FormulaC23H31FN2
Molecular Weight354.51 g/mol
Exact Mass354.25
IUPAC NameN-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine
SMILESCCNCCCCN1CC(c2ccc(-c3cccc(F)c3C)cc2)C1C
InChIInChI=1S/C23H31FN2/c1-4-25-14-5-6-15-26-16-22(18(26)3)20-12-10-19(11-13-20)21-8-7-9-23(24)17(21)2/h7-13,18,22,25H,4-6,14-16H2,1-3H3
InChIKeyROFZRWJABBOZNL-UHFFFAOYSA-N
XLogP4.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine?
The IUPAC name of N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine (CID 145176958) is N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine?
The canonical SMILES for N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine is CCNCCCCN1CC(c2ccc(-c3cccc(F)c3C)cc2)C1C.
What is the InChIKey of N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine?
The InChIKey is ROFZRWJABBOZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2/c1-4-25-14-5-6-15-26-16-22(18(26)3)20-12-10-19(11-13-20)21-8-7-9-23(24)17(21)2/h7-13,18,22,25H,4-6,14-16H2,1-3H3.
What are the key properties of N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine?
N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine has a molecular weight of 354.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[4-(3-fluoro-2-methylphenyl)phenyl]-2-methylazetidin-1-yl]butan-1-amine is sourced from PubChem (CID 145176958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).