N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine

C11H10Cl5NO — CID 55195724

IUPACN-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine
SMILESClc1c(Cl)c(Cl)c(OCCNC2CC2)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl5NO/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-3-17-5-1-2-5/h5,17H,1-4H2
InChIKeyDJVAPHQJTWIXLC-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.08
Rot. Bonds5

About N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine

N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine (PubChem CID 55195724) has the molecular formula C11H10Cl5NO and a molecular weight of 349.47 g/mol. Its IUPAC name is N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine
PubChem CID55195724
Molecular FormulaC11H10Cl5NO
Molecular Weight349.47 g/mol
Exact Mass346.92
IUPAC NameN-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine
SMILESClc1c(Cl)c(Cl)c(OCCNC2CC2)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl5NO/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-3-17-5-1-2-5/h5,17H,1-4H2
InChIKeyDJVAPHQJTWIXLC-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
CID 63516390
N-[2-(2,6-difluorophenoxy)ethyl]cyclopropanamine
CID 81268990
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
4-methyl-N-[2-(2,4,6-tribromophenoxy)ethyl]cyclohexan-1-amine
CID 63507013
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
N-[2-(2,6-dimethoxyphenoxy)ethyl]cyclopropanamine
CID 29015300
N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
CID 39760880
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]oxan-4-amine
CID 55181878
N-[2-(2-chloro-4-methylphenoxy)ethyl]cyclopropanamine
CID 62671091
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopropanamine
CID 62598575
4-[2-(2,6-dimethylphenoxy)ethylamino]cyclohexan-1-ol
CID 57393382
N-[2-(2,4,6-trimethylphenoxy)ethyl]cyclohexanamine
CID 63517327

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine (CID 55195724) is N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine is Clc1c(Cl)c(Cl)c(OCCNC2CC2)c(Cl)c1Cl.
What is the InChIKey of N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine?
The InChIKey is DJVAPHQJTWIXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl5NO/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-3-17-5-1-2-5/h5,17H,1-4H2.
What are the key properties of N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine?
N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine has a molecular weight of 349.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine is sourced from PubChem (CID 55195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).