(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine

C22H28FNO2 — CID 156715122

IUPAC(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine
SMILESCOCOCc1ccc([C@H](CC2CC2)N[C@@H](C)c2ccccc2)cc1F
InChIInChI=1S/C22H28FNO2/c1-16(18-6-4-3-5-7-18)24-22(12-17-8-9-17)19-10-11-20(21(23)13-19)14-26-15-25-2/h3-7,10-11,13,16-17,22,24H,8-9,12,14-15H2,1-2H3/t16-,22-/m0/s1
InChIKeyAACCQZTYIOMUIS-AOMKIAJQSA-N
MW357.47 g/mol
LogP5.14
Rot. Bonds10

About (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine

(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine (PubChem CID 156715122) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine
PubChem CID156715122
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine
SMILESCOCOCc1ccc([C@H](CC2CC2)N[C@@H](C)c2ccccc2)cc1F
InChIInChI=1S/C22H28FNO2/c1-16(18-6-4-3-5-7-18)24-22(12-17-8-9-17)19-10-11-20(21(23)13-19)14-26-15-25-2/h3-7,10-11,13,16-17,22,24H,8-9,12,14-15H2,1-2H3/t16-,22-/m0/s1
InChIKeyAACCQZTYIOMUIS-AOMKIAJQSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine?
The IUPAC name of (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine (CID 156715122) is (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine.
What is the SMILES notation for (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine?
The canonical SMILES for (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine is COCOCc1ccc([C@H](CC2CC2)N[C@@H](C)c2ccccc2)cc1F.
What is the InChIKey of (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine?
The InChIKey is AACCQZTYIOMUIS-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-16(18-6-4-3-5-7-18)24-22(12-17-8-9-17)19-10-11-20(21(23)13-19)14-26-15-25-2/h3-7,10-11,13,16-17,22,24H,8-9,12,14-15H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine?
(1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine has a molecular weight of 357.47 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-[3-fluoro-4-(methoxymethoxymethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanamine is sourced from PubChem (CID 156715122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).