(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine

C22H29N3O — CID 11078657

IUPAC(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine
SMILESCOC[C@@H]1CCCN1/N=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O/c1-26-19-22-13-8-15-25(22)23-14-16-24(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,14,22H,8,13,15-19H2,1H3/b23-14+/t22-/m0/s1
InChIKeyMDZLOTHGLNFJDE-DHNIJCFSSA-N
MW351.49 g/mol
LogP3.79
Rot. Bonds9

About (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine

(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine (PubChem CID 11078657) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine.

Molecular Properties

Compound Name(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine
PubChem CID11078657
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine
SMILESCOC[C@@H]1CCCN1/N=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O/c1-26-19-22-13-8-15-25(22)23-14-16-24(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,14,22H,8,13,15-19H2,1H3/b23-14+/t22-/m0/s1
InChIKeyMDZLOTHGLNFJDE-DHNIJCFSSA-N
XLogP3.79
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine?
The IUPAC name of (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine (CID 11078657) is (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine.
What is the SMILES notation for (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine?
The canonical SMILES for (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine is COC[C@@H]1CCCN1/N=C/CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine?
The InChIKey is MDZLOTHGLNFJDE-DHNIJCFSSA-N. The full InChI is InChI=1S/C22H29N3O/c1-26-19-22-13-8-15-25(22)23-14-16-24(17-20-9-4-2-5-10-20)18-21-11-6-3-7-12-21/h2-7,9-12,14,22H,8,13,15-19H2,1H3/b23-14+/t22-/m0/s1.
What are the key properties of (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine?
(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine has a molecular weight of 351.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine is sourced from PubChem (CID 11078657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).