(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine

C18H36N2O — CID 135014019

IUPAC(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine
SMILESCCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)C[C@@H](C)CC
InChIInChI=1S/C18H36N2O/c1-6-10-18(16(8-3)13-15(4)7-2)19-20-12-9-11-17(20)14-21-5/h15-17H,6-14H2,1-5H3/b19-18+/t15-,16-,17-/m0/s1
InChIKeyQUUACLLOGLALAU-YEKQQRFASA-N
MW296.50 g/mol
LogP4.72
Rot. Bonds10

About (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine

(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine (PubChem CID 135014019) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine.

Molecular Properties

Compound Name(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine
PubChem CID135014019
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine
SMILESCCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)C[C@@H](C)CC
InChIInChI=1S/C18H36N2O/c1-6-10-18(16(8-3)13-15(4)7-2)19-20-12-9-11-17(20)14-21-5/h15-17H,6-14H2,1-5H3/b19-18+/t15-,16-,17-/m0/s1
InChIKeyQUUACLLOGLALAU-YEKQQRFASA-N
XLogP4.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.72
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,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine?
The IUPAC name of (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine (CID 135014019) is (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine.
What is the SMILES notation for (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine?
The canonical SMILES for (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine is CCC/C(=N\N1CCC[C@H]1COC)[C@@H](CC)C[C@@H](C)CC.
What is the InChIKey of (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine?
The InChIKey is QUUACLLOGLALAU-YEKQQRFASA-N. The full InChI is InChI=1S/C18H36N2O/c1-6-10-18(16(8-3)13-15(4)7-2)19-20-12-9-11-17(20)14-21-5/h15-17H,6-14H2,1-5H3/b19-18+/t15-,16-,17-/m0/s1.
What are the key properties of (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine?
(E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine has a molecular weight of 296.50 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,7S)-5-ethyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methylnonan-4-imine is sourced from PubChem (CID 135014019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).