N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine

C19H23Cl4NO3 — CID 57012692

IUPACN-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOCC=C(Cl)Cl
InChIInChI=1S/C19H23Cl4NO3/c1-4-14-10-16(25-8-6-17(20)21)11-15(5-2)19(14)26-12-13(3)24-27-9-7-18(22)23/h6-7,10-12,24H,4-5,8-9H2,1-3H3
InChIKeyWJRMSGXBGOMVTB-UHFFFAOYSA-N
MW455.21 g/mol
LogP6.59
Rot. Bonds11

About N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine

N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine (PubChem CID 57012692) has the molecular formula C19H23Cl4NO3 and a molecular weight of 455.21 g/mol. Its IUPAC name is N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine.

Molecular Properties

Compound NameN-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine
PubChem CID57012692
Molecular FormulaC19H23Cl4NO3
Molecular Weight455.21 g/mol
Exact Mass453.04
IUPAC NameN-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOCC=C(Cl)Cl
InChIInChI=1S/C19H23Cl4NO3/c1-4-14-10-16(25-8-6-17(20)21)11-15(5-2)19(14)26-12-13(3)24-27-9-7-18(22)23/h6-7,10-12,24H,4-5,8-9H2,1-3H3
InChIKeyWJRMSGXBGOMVTB-UHFFFAOYSA-N
XLogP6.59
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.21
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
CID 57217153
N-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]prop-1-en-2-amine
CID 57255270
1-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
CID 57280385
1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine
CID 57267836
N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine
CID 57132606
2-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]ethyl N-hydroxyethanimidate
CID 173216470
2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 54380239
2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
CID 54272416
O-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]phenyl]hydroxylamine;hydrochloride
CID 18459363
[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate
CID 173216330
4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluoro-N-methylaniline
CID 18725509
1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine
CID 57108629

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine?
The IUPAC name of N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine (CID 57012692) is N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine.
What is the SMILES notation for N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine?
The canonical SMILES for N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOCC=C(Cl)Cl.
What is the InChIKey of N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine?
The InChIKey is WJRMSGXBGOMVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl4NO3/c1-4-14-10-16(25-8-6-17(20)21)11-15(5-2)19(14)26-12-13(3)24-27-9-7-18(22)23/h6-7,10-12,24H,4-5,8-9H2,1-3H3.
What are the key properties of N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine?
N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine has a molecular weight of 455.21 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dichloroprop-2-enoxy)-1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]prop-1-en-2-amine is sourced from PubChem (CID 57012692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).