N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide

C18H27NO3 — CID 154059457

IUPACN-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
SMILESCCC(c1ccc(OC2CCCCO2)cc1)=[N+]([O-])C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-16(19(20)18(2,3)4)14-9-11-15(12-10-14)22-17-8-6-7-13-21-17/h9-12,17H,5-8,13H2,1-4H3
InChIKeyHVMXOKLBCYJKOP-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.10
Rot. Bonds4

About N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide

N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide (PubChem CID 154059457) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
PubChem CID154059457
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
SMILESCCC(c1ccc(OC2CCCCO2)cc1)=[N+]([O-])C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-16(19(20)18(2,3)4)14-9-11-15(12-10-14)22-17-8-6-7-13-21-17/h9-12,17H,5-8,13H2,1-4H3
InChIKeyHVMXOKLBCYJKOP-UHFFFAOYSA-N
XLogP4.10
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
CID 11526597
4-(oxan-2-yloxy)benzoic acid
CID 11183645
4-(oxan-2-yloxy)phenol
CID 11745519
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
CID 123479898
CID 168763543
CID 168763543
2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
CID 175556774

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide?
The IUPAC name of N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide (CID 154059457) is N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide.
What is the SMILES notation for N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide?
The canonical SMILES for N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide is CCC(c1ccc(OC2CCCCO2)cc1)=[N+]([O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide?
The InChIKey is HVMXOKLBCYJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-16(19(20)18(2,3)4)14-9-11-15(12-10-14)22-17-8-6-7-13-21-17/h9-12,17H,5-8,13H2,1-4H3.
What are the key properties of N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide?
N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide has a molecular weight of 305.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide is sourced from PubChem (CID 154059457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).