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

C17H22Cl3NO3 — CID 22963651

IUPACN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H22Cl3NO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)18)22-9-6-16(19)20/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyAHJHHRCQLVCBQS-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.92
Rot. Bonds10

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

N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine (PubChem CID 22963651) has the molecular formula C17H22Cl3NO3 and a molecular weight of 394.73 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
PubChem CID22963651
Molecular FormulaC17H22Cl3NO3
Molecular Weight394.73 g/mol
Exact Mass393.07
IUPAC NameN-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C17H22Cl3NO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)18)22-9-6-16(19)20/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyAHJHHRCQLVCBQS-UHFFFAOYSA-N
XLogP5.92
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.92
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'}

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Related Compounds

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
CID 22963599
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
CID 18429411
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963867
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
CID 18430192
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine
CID 22963826

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine (CID 22963651) is N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine is CC(C)=NOCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine?
The InChIKey is AHJHHRCQLVCBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3NO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)18)22-9-6-16(19)20/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine?
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 394.73 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).