N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine

C12H12Cl5NO — CID 55195723

IUPACN-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine
SMILESClc1c(Cl)c(Cl)c(OCCNCC2CC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl5NO/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-3-18-5-6-1-2-6/h6,18H,1-5H2
InChIKeyCHOHOMKTLVWQHB-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.33
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine

N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine (PubChem CID 55195723) has the molecular formula C12H12Cl5NO and a molecular weight of 363.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine
PubChem CID55195723
Molecular FormulaC12H12Cl5NO
Molecular Weight363.50 g/mol
Exact Mass360.94
IUPAC NameN-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine
SMILESClc1c(Cl)c(Cl)c(OCCNCC2CC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl5NO/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-3-18-5-6-1-2-6/h6,18H,1-5H2
InChIKeyCHOHOMKTLVWQHB-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.33
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'}

Analyze N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-2-(2,6-dibromophenoxy)ethanamine
CID 62599154
N-[2-(2,3,4,5,6-pentachlorophenoxy)ethyl]cyclopropanamine
CID 55195724
N-(cyclopentylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine
CID 63505531
N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
CID 63516390
2-(2,4-dichloro-6-methylphenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 142230559
N-(oxolan-3-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)ethanamine
CID 62584158
N-(cyclopropylmethyl)-2-methoxyethanamine
CID 19353678
2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 142231301
N-(cyclopropylmethyl)-2-[4-(4-methylphenyl)phenoxy]ethanamine
CID 62599303
N-[(4-chlorocyclohexyl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 106123587
N-(cyclopropylmethyl)-2-(4-propylphenoxy)ethanamine
CID 62583832
N-(cyclopropylmethyl)-2-(2,5-difluorophenoxy)ethanamine
CID 63273332

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine (CID 55195723) is N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine is Clc1c(Cl)c(Cl)c(OCCNCC2CC2)c(Cl)c1Cl.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine?
The InChIKey is CHOHOMKTLVWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl5NO/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-3-18-5-6-1-2-6/h6,18H,1-5H2.
What are the key properties of N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine?
N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine has a molecular weight of 363.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)ethanamine is sourced from PubChem (CID 55195723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).