[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine

C18H22ClNO2 — CID 20994270

IUPAC[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2CN)c1C
InChIInChI=1S/C18H22ClNO2/c1-12-4-5-13(2)18(14(12)3)22-9-8-21-17-7-6-16(19)10-15(17)11-20/h4-7,10H,8-9,11,20H2,1-3H3
InChIKeyYXFQOSSQVGHDSI-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.18
Rot. Bonds6

About [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine

[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine (PubChem CID 20994270) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
PubChem CID20994270
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2CN)c1C
InChIInChI=1S/C18H22ClNO2/c1-12-4-5-13(2)18(14(12)3)22-9-8-21-17-7-6-16(19)10-15(17)11-20/h4-7,10H,8-9,11,20H2,1-3H3
InChIKeyYXFQOSSQVGHDSI-UHFFFAOYSA-N
XLogP4.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39438999
[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20989180
[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
CID 22684932
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112586997
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
[4-methoxy-3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20987904
[5-chloro-2-(2-naphthalen-2-yloxyethoxy)phenyl]methanamine
CID 22687111
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
2-[5-chloro-2-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906110
[4-chloro-2-(2-propoxyethoxy)phenyl]methanamine
CID 63686142
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375
[4-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559812

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine (CID 20994270) is [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine is Cc1ccc(C)c(OCCOc2ccc(Cl)cc2CN)c1C.
What is the InChIKey of [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine?
The InChIKey is YXFQOSSQVGHDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-12-4-5-13(2)18(14(12)3)22-9-8-21-17-7-6-16(19)10-15(17)11-20/h4-7,10H,8-9,11,20H2,1-3H3.
What are the key properties of [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine?
[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine has a molecular weight of 319.83 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 20994270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).