[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine

C17H18Cl3NO3 — CID 22679990

IUPAC[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CN)cc(Cl)c1OCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H18Cl3NO3/c1-2-22-16-8-11(10-21)7-14(20)17(16)24-6-5-23-15-9-12(18)3-4-13(15)19/h3-4,7-9H,2,5-6,10,21H2,1H3
InChIKeyVDGKWUNDBNZEPM-UHFFFAOYSA-N
MW390.69 g/mol
LogP4.96
Rot. Bonds8

About [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine

[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine (PubChem CID 22679990) has the molecular formula C17H18Cl3NO3 and a molecular weight of 390.69 g/mol. Its IUPAC name is [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine
PubChem CID22679990
Molecular FormulaC17H18Cl3NO3
Molecular Weight390.69 g/mol
Exact Mass389.04
IUPAC Name[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine
SMILESCCOc1cc(CN)cc(Cl)c1OCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H18Cl3NO3/c1-2-22-16-8-11(10-21)7-14(20)17(16)24-6-5-23-15-9-12(18)3-4-13(15)19/h3-4,7-9H,2,5-6,10,21H2,1H3
InChIKeyVDGKWUNDBNZEPM-UHFFFAOYSA-N
XLogP4.96
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20986388
[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 20988973
[3-chloro-5-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 22684216
[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 22682500
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
[4-[(2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 22688669
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
CID 113473251
[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 20986328

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine?
The IUPAC name of [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine (CID 22679990) is [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine?
The canonical SMILES for [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine is CCOc1cc(CN)cc(Cl)c1OCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine?
The InChIKey is VDGKWUNDBNZEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO3/c1-2-22-16-8-11(10-21)7-14(20)17(16)24-6-5-23-15-9-12(18)3-4-13(15)19/h3-4,7-9H,2,5-6,10,21H2,1H3.
What are the key properties of [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine?
[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine has a molecular weight of 390.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine is sourced from PubChem (CID 22679990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).