N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine

C21H31Cl2NO3 — CID 23379663

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)c(C)c(CC)c1OCCCCON=C(C)C
InChIInChI=1S/C21H31Cl2NO3/c1-6-17-14-19(25-13-10-20(22)23)16(5)18(7-2)21(17)26-11-8-9-12-27-24-15(3)4/h10,14H,6-9,11-13H2,1-5H3
InChIKeyLDRSWTDBIDTMHY-UHFFFAOYSA-N
MW416.39 g/mol
LogP6.39
Rot. Bonds12

About N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine (PubChem CID 23379663) has the molecular formula C21H31Cl2NO3 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
PubChem CID23379663
Molecular FormulaC21H31Cl2NO3
Molecular Weight416.39 g/mol
Exact Mass415.17
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)c(C)c(CC)c1OCCCCON=C(C)C
InChIInChI=1S/C21H31Cl2NO3/c1-6-17-14-19(25-13-10-20(22)23)16(5)18(7-2)21(17)26-11-8-9-12-27-24-15(3)4/h10,14H,6-9,11-13H2,1-5H3
InChIKeyLDRSWTDBIDTMHY-UHFFFAOYSA-N
XLogP6.39
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 56.39
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 N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine with MolForge

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Related Compounds

N-[6-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]hexoxy]propan-2-imine
CID 22963944
N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
CID 22963921
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine
CID 22963826
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963700
N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 23379658
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-ethylphenoxy]ethoxy]propan-2-imine;N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine;N-[2-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]ethoxy]propan-2-imine;N-[2-[4-(3,3-dichloroprop-2-enoxy)-2,3,6-triethylphenoxy]ethoxy]propan-2-imine
CID 90781373
N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963867
N-[5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]propan-2-imine;N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dibromoprop-2-enoxy)-2,6-diethyl-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[2,3,6-trichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]pentoxy]propan-2-imine;N-[5-[2,3,6-trichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 159471787
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
CID 54108396
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine
CID 22963784
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine (CID 23379663) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine is CCc1cc(OCC=C(Cl)Cl)c(C)c(CC)c1OCCCCON=C(C)C.
What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine?
The InChIKey is LDRSWTDBIDTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2NO3/c1-6-17-14-19(25-13-10-20(22)23)16(5)18(7-2)21(17)26-11-8-9-12-27-24-15(3)4/h10,14H,6-9,11-13H2,1-5H3.
What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine?
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 416.39 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 23379663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).