2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline

C19H34FN3O — CID 97342228

IUPAC2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline
SMILESCC[C@H](C)CN(C)c1ccc(F)cc1CNCCOCCN(C)C
InChIInChI=1S/C19H34FN3O/c1-6-16(2)15-23(5)19-8-7-18(20)13-17(19)14-21-9-11-24-12-10-22(3)4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3/t16-/m0/s1
InChIKeySYPHNQLLWLGBQF-INIZCTEOSA-N
MW339.50 g/mol
LogP2.98
Rot. Bonds12

About 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline

2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline (PubChem CID 97342228) has the molecular formula C19H34FN3O and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline
PubChem CID97342228
Molecular FormulaC19H34FN3O
Molecular Weight339.50 g/mol
Exact Mass339.27
IUPAC Name2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline
SMILESCC[C@H](C)CN(C)c1ccc(F)cc1CNCCOCCN(C)C
InChIInChI=1S/C19H34FN3O/c1-6-16(2)15-23(5)19-8-7-18(20)13-17(19)14-21-9-11-24-12-10-22(3)4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3/t16-/m0/s1
InChIKeySYPHNQLLWLGBQF-INIZCTEOSA-N
XLogP2.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline (CID 97342228) is 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline is CC[C@H](C)CN(C)c1ccc(F)cc1CNCCOCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline?
The InChIKey is SYPHNQLLWLGBQF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H34FN3O/c1-6-16(2)15-23(5)19-8-7-18(20)13-17(19)14-21-9-11-24-12-10-22(3)4/h7-8,13,16,21H,6,9-12,14-15H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline?
2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline has a molecular weight of 339.50 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-4-fluoro-N-methyl-N-[(2S)-2-methylbutyl]aniline is sourced from PubChem (CID 97342228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).