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

C20H29Cl2NO3 — CID 57217153

IUPAC1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOC(C)(C)C
InChIInChI=1S/C20H29Cl2NO3/c1-7-15-11-17(24-10-9-18(21)22)12-16(8-2)19(15)25-13-14(3)23-26-20(4,5)6/h9,11-13,23H,7-8,10H2,1-6H3
InChIKeyQAAVXXFHPAFRTF-UHFFFAOYSA-N
MW402.36 g/mol
LogP6.07
Rot. Bonds9

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

1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine (PubChem CID 57217153) has the molecular formula C20H29Cl2NO3 and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine.

Molecular Properties

Compound Name1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
PubChem CID57217153
Molecular FormulaC20H29Cl2NO3
Molecular Weight402.36 g/mol
Exact Mass401.15
IUPAC Name1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOC(C)(C)C
InChIInChI=1S/C20H29Cl2NO3/c1-7-15-11-17(24-10-9-18(21)22)12-16(8-2)19(15)25-13-14(3)23-26-20(4,5)6/h9,11-13,23H,7-8,10H2,1-6H3
InChIKeyQAAVXXFHPAFRTF-UHFFFAOYSA-N
XLogP6.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The IUPAC name of 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine (CID 57217153) is 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine.
What is the SMILES notation for 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The canonical SMILES for 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OC=C(C)NOC(C)(C)C.
What is the InChIKey of 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
The InChIKey is QAAVXXFHPAFRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO3/c1-7-15-11-17(24-10-9-18(21)22)12-16(8-2)19(15)25-13-14(3)23-26-20(4,5)6/h9,11-13,23H,7-8,10H2,1-6H3.
What are the key properties of 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine?
1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine has a molecular weight of 402.36 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]-N-[(2-methylpropan-2-yl)oxy]prop-1-en-2-amine is sourced from PubChem (CID 57217153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).