N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine

C18H29NO2 — CID 15676799

IUPACN-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine
SMILESCCC(CC)Cc1ccc(OCCCON=C(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-12-7-13-21-19-15(3)4/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyMYBHZQUYPMFZBP-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.85
Rot. Bonds10

About N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine

N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine (PubChem CID 15676799) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine
PubChem CID15676799
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine
SMILESCCC(CC)Cc1ccc(OCCCON=C(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-12-7-13-21-19-15(3)4/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyMYBHZQUYPMFZBP-UHFFFAOYSA-N
XLogP4.85
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine (CID 15676799) is N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine is CCC(CC)Cc1ccc(OCCCON=C(C)C)cc1.
What is the InChIKey of N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine?
The InChIKey is MYBHZQUYPMFZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-12-7-13-21-19-15(3)4/h8-11,16H,5-7,12-14H2,1-4H3.
What are the key properties of N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine?
N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine has a molecular weight of 291.44 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 15676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).