(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine

C13H27NO3 — CID 88934212

IUPAC(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine
SMILESCCCCOC[C@@H](CC)OC/C(CC)=N/OC
InChIInChI=1S/C13H27NO3/c1-5-8-9-16-11-13(7-3)17-10-12(6-2)14-15-4/h13H,5-11H2,1-4H3/b14-12+/t13-/m1/s1
InChIKeyQFVMGHRMTHIVEZ-MNWMYKRDSA-N
MW245.36 g/mol
LogP3.01
Rot. Bonds11

About (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine

(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine (PubChem CID 88934212) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine.

Molecular Properties

Compound Name(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine
PubChem CID88934212
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine
SMILESCCCCOC[C@@H](CC)OC/C(CC)=N/OC
InChIInChI=1S/C13H27NO3/c1-5-8-9-16-11-13(7-3)17-10-12(6-2)14-15-4/h13H,5-11H2,1-4H3/b14-12+/t13-/m1/s1
InChIKeyQFVMGHRMTHIVEZ-MNWMYKRDSA-N
XLogP3.01
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-5-(propoxymethyl)-4,5-dihydro-1,2-oxazole
CID 58965110
(Z)-1-hexan-3-yloxy-N-methoxypropan-2-imine
CID 60003408
1-hexan-3-yloxy-N-methoxypropan-2-imine
CID 73708957
(E)-N-[(E)-1-[(2S)-1,4-dioxan-2-yl]ethylideneamino]propan-2-imine
CID 132107400
(E)-N-[(E)-1-[(2R)-1,4-dioxan-2-yl]ethylideneamino]propan-2-imine
CID 132107401
(5R)-3-(4-methoxybutoxymethyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 139545722
4-(2-methoxyethoxy)-3,5,5-trimethyl-4H-1,2-oxazole
CID 140934034
Ethane;5-(ethoxymethyl)-3-ethyl-4,5-dihydro-1,2-oxazole;propane
CID 143141593
N-(2-propan-2-yloxyethoxy)propan-2-imine
CID 168097037
(Z)-N-[(2S)-2-methoxypropoxy]-1-propoxypropan-2-imine
CID 172975105
(E)-1-hexan-3-yloxy-N-methoxypropan-2-imine
CID 20782030
N-butan-2-yloxy-1,4-dioxepan-6-imine
CID 131048553

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine?
The IUPAC name of (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine (CID 88934212) is (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine.
What is the SMILES notation for (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine?
The canonical SMILES for (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine is CCCCOC[C@@H](CC)OC/C(CC)=N/OC.
What is the InChIKey of (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine?
The InChIKey is QFVMGHRMTHIVEZ-MNWMYKRDSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-8-9-16-11-13(7-3)17-10-12(6-2)14-15-4/h13H,5-11H2,1-4H3/b14-12+/t13-/m1/s1.
What are the key properties of (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine?
(E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine has a molecular weight of 245.36 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-1-butoxybutan-2-yl]oxy-N-methoxybutan-2-imine is sourced from PubChem (CID 88934212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).