N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine

C14H16Cl5NO — CID 63516390

IUPACN-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
SMILESClc1c(Cl)c(Cl)c(OCCCNC2CCCC2)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-7-3-6-20-8-4-1-2-5-8/h8,20H,1-7H2
InChIKeyGFAGSVBEJBBQTP-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.25
Rot. Bonds6

About N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine

N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine (PubChem CID 63516390) has the molecular formula C14H16Cl5NO and a molecular weight of 391.55 g/mol. Its IUPAC name is N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
PubChem CID63516390
Molecular FormulaC14H16Cl5NO
Molecular Weight391.55 g/mol
Exact Mass388.97
IUPAC NameN-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
SMILESClc1c(Cl)c(Cl)c(OCCCNC2CCCC2)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-7-3-6-20-8-4-1-2-5-8/h8,20H,1-7H2
InChIKeyGFAGSVBEJBBQTP-UHFFFAOYSA-N
XLogP6.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.25
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-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine
CID 55195724
N-[3-(2,6-difluorophenoxy)propyl]cyclohexanamine
CID 81269341
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
CID 39760880
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
N-(3-cycloheptyloxypropyl)cyclohexanamine
CID 62583654
O-[3-(cyclohexylamino)propyl]hydroxylamine
CID 139932359
N-(3-cyclohexyloxypropyl)cyclopentanamine
CID 28720049
N-[3-(4-chloro-3-fluorophenoxy)propyl]cyclopentanamine
CID 82727453
N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567
N-[3-[(3-chlorophenyl)methoxy]propyl]cyclopentanamine
CID 65125325

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine?
The IUPAC name of N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine (CID 63516390) is N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine.
What is the SMILES notation for N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine?
The canonical SMILES for N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine is Clc1c(Cl)c(Cl)c(OCCCNC2CCCC2)c(Cl)c1Cl.
What is the InChIKey of N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine?
The InChIKey is GFAGSVBEJBBQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl5NO/c15-9-10(16)12(18)14(13(19)11(9)17)21-7-3-6-20-8-4-1-2-5-8/h8,20H,1-7H2.
What are the key properties of N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine?
N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine has a molecular weight of 391.55 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine is sourced from PubChem (CID 63516390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).