(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine

C15H30N2O — CID 13329768

IUPAC(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine
SMILESCCCCCC[C@@H](C)/C=N/N1CCC[C@H]1COC
InChIInChI=1S/C15H30N2O/c1-4-5-6-7-9-14(2)12-16-17-11-8-10-15(17)13-18-3/h12,14-15H,4-11,13H2,1-3H3/b16-12+/t14-,15+/m1/s1
InChIKeyIJDAHDFPYYUBHG-XQYZYSQISA-N
MW254.42 g/mol
LogP3.69
Rot. Bonds9

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

(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine (PubChem CID 13329768) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine.

Molecular Properties

Compound Name(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine
PubChem CID13329768
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine
SMILESCCCCCC[C@@H](C)/C=N/N1CCC[C@H]1COC
InChIInChI=1S/C15H30N2O/c1-4-5-6-7-9-14(2)12-16-17-11-8-10-15(17)13-18-3/h12,14-15H,4-11,13H2,1-3H3/b16-12+/t14-,15+/m1/s1
InChIKeyIJDAHDFPYYUBHG-XQYZYSQISA-N
XLogP3.69
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine?
The IUPAC name of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine (CID 13329768) is (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine.
What is the SMILES notation for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine?
The canonical SMILES for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine is CCCCCC[C@@H](C)/C=N/N1CCC[C@H]1COC.
What is the InChIKey of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine?
The InChIKey is IJDAHDFPYYUBHG-XQYZYSQISA-N. The full InChI is InChI=1S/C15H30N2O/c1-4-5-6-7-9-14(2)12-16-17-11-8-10-15(17)13-18-3/h12,14-15H,4-11,13H2,1-3H3/b16-12+/t14-,15+/m1/s1.
What are the key properties of (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine?
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine has a molecular weight of 254.42 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyloctan-1-imine is sourced from PubChem (CID 13329768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).