(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine

C13H26N2O — CID 134894718

IUPAC(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine
SMILESCC/C(=N\N1CCC[C@H]1COC)[C@H](C)CC
InChIInChI=1S/C13H26N2O/c1-5-11(3)13(6-2)14-15-9-7-8-12(15)10-16-4/h11-12H,5-10H2,1-4H3/b14-13+/t11-,12+/m1/s1
InChIKeyNKVRNEXNKQJETP-WLLWQZAASA-N
MW226.36 g/mol
LogP2.91
Rot. Bonds6

About (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine

(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine (PubChem CID 134894718) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine.

Molecular Properties

Compound Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine
PubChem CID134894718
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine
SMILESCC/C(=N\N1CCC[C@H]1COC)[C@H](C)CC
InChIInChI=1S/C13H26N2O/c1-5-11(3)13(6-2)14-15-9-7-8-12(15)10-16-4/h11-12H,5-10H2,1-4H3/b14-13+/t11-,12+/m1/s1
InChIKeyNKVRNEXNKQJETP-WLLWQZAASA-N
XLogP2.91
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.91
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,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine?
The IUPAC name of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine (CID 134894718) is (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine.
What is the SMILES notation for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine?
The canonical SMILES for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine is CC/C(=N\N1CCC[C@H]1COC)[C@H](C)CC.
What is the InChIKey of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine?
The InChIKey is NKVRNEXNKQJETP-WLLWQZAASA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-11(3)13(6-2)14-15-9-7-8-12(15)10-16-4/h11-12H,5-10H2,1-4H3/b14-13+/t11-,12+/m1/s1.
What are the key properties of (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine?
(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine has a molecular weight of 226.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylhexan-3-imine is sourced from PubChem (CID 134894718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).