N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine

C19H27NO4 — CID 56797325

IUPACN-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine
SMILESCc1ccc(OCCCON=C2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C19H27NO4/c1-15-4-5-18(14-16(15)2)21-10-3-11-24-20-17-6-8-19(9-7-17)22-12-13-23-19/h4-5,14H,3,6-13H2,1-2H3
InChIKeyZDPLEZWOEYEKSC-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.76
Rot. Bonds6

About N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine

N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine (PubChem CID 56797325) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine.

Molecular Properties

Compound NameN-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine
PubChem CID56797325
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC NameN-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine
SMILESCc1ccc(OCCCON=C2CCC3(CC2)OCCO3)cc1C
InChIInChI=1S/C19H27NO4/c1-15-4-5-18(14-16(15)2)21-10-3-11-24-20-17-6-8-19(9-7-17)22-12-13-23-19/h4-5,14H,3,6-13H2,1-2H3
InChIKeyZDPLEZWOEYEKSC-UHFFFAOYSA-N
XLogP3.76
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine?
The IUPAC name of N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine (CID 56797325) is N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine.
What is the SMILES notation for N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine?
The canonical SMILES for N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine is Cc1ccc(OCCCON=C2CCC3(CC2)OCCO3)cc1C.
What is the InChIKey of N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine?
The InChIKey is ZDPLEZWOEYEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-15-4-5-18(14-16(15)2)21-10-3-11-24-20-17-6-8-19(9-7-17)22-12-13-23-19/h4-5,14H,3,6-13H2,1-2H3.
What are the key properties of N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine?
N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine has a molecular weight of 333.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylphenoxy)propoxy]-1,4-dioxaspiro[4.5]decan-8-imine is sourced from PubChem (CID 56797325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).