N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine

C16H17ClINO2 — CID 114856111

IUPACN-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Oc1ccc(I)cc1
InChIInChI=1S/C16H17ClINO2/c1-20-9-8-19-11-12-10-13(17)2-7-16(12)21-15-5-3-14(18)4-6-15/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPXIFOJDDMCPULF-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.47
Rot. Bonds7

About N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114856111) has the molecular formula C16H17ClINO2 and a molecular weight of 417.67 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID114856111
Molecular FormulaC16H17ClINO2
Molecular Weight417.67 g/mol
Exact Mass417.00
IUPAC NameN-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Oc1ccc(I)cc1
InChIInChI=1S/C16H17ClINO2/c1-20-9-8-19-11-12-10-13(17)2-7-16(12)21-15-5-3-14(18)4-6-15/h2-7,10,19H,8-9,11H2,1H3
InChIKeyPXIFOJDDMCPULF-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-phenoxyphenyl)methyl]-2-methoxyethanamine
CID 114855689
N-[[5-chloro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]methyl]-2-methoxyethanamine
CID 114856955
N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]cyclopropanamine
CID 114856120
N-[[4-bromo-2-(4-chlorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63552735
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63056038
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114855144
N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
CID 114856352

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine (CID 114856111) is N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1Oc1ccc(I)cc1.
What is the InChIKey of N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is PXIFOJDDMCPULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO2/c1-20-9-8-19-11-12-10-13(17)2-7-16(12)21-15-5-3-14(18)4-6-15/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 417.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-iodophenoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114856111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).