(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine

C17H26N2O — CID 14641138

IUPAC(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-3-15(12-16-8-5-4-6-9-16)13-18-19-11-7-10-17(19)14-20-2/h4-6,8-9,13,15,17H,3,7,10-12,14H2,1-2H3/b18-13+/t15-,17-/m0/s1
InChIKeyGTXTZZWRVLNIQM-VJOYDTAOSA-N
MW274.41 g/mol
LogP3.35
Rot. Bonds7

About (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine

(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine (PubChem CID 14641138) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine.

Molecular Properties

Compound Name(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
PubChem CID14641138
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-3-15(12-16-8-5-4-6-9-16)13-18-19-11-7-10-17(19)14-20-2/h4-6,8-9,13,15,17H,3,7,10-12,14H2,1-2H3/b18-13+/t15-,17-/m0/s1
InChIKeyGTXTZZWRVLNIQM-VJOYDTAOSA-N
XLogP3.35
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine?
The IUPAC name of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine (CID 14641138) is (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine.
What is the SMILES notation for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine?
The canonical SMILES for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine is CC[C@H](/C=N/N1CCC[C@H]1COC)Cc1ccccc1.
What is the InChIKey of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine?
The InChIKey is GTXTZZWRVLNIQM-VJOYDTAOSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-15(12-16-8-5-4-6-9-16)13-18-19-11-7-10-17(19)14-20-2/h4-6,8-9,13,15,17H,3,7,10-12,14H2,1-2H3/b18-13+/t15-,17-/m0/s1.
What are the key properties of (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine?
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine has a molecular weight of 274.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine is sourced from PubChem (CID 14641138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).