3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium

C12H19ClNO+ — CID 2199183

IUPAC3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium
SMILESC[NH2+]CCCOc1c(Cl)ccc(C)c1C
InChIInChI=1S/C12H18ClNO/c1-9-5-6-11(13)12(10(9)2)15-8-4-7-14-3/h5-6,14H,4,7-8H2,1-3H3/p+1
InChIKeyTXQXNZBKODLRDD-UHFFFAOYSA-O
MW228.74 g/mol
LogP1.92
Rot. Bonds5

About 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium

3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium (PubChem CID 2199183) has the molecular formula C12H19ClNO+ and a molecular weight of 228.74 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium.

Molecular Properties

Compound Name3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium
PubChem CID2199183
Molecular FormulaC12H19ClNO+
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium
SMILESC[NH2+]CCCOc1c(Cl)ccc(C)c1C
InChIInChI=1S/C12H18ClNO/c1-9-5-6-11(13)12(10(9)2)15-8-4-7-14-3/h5-6,14H,4,7-8H2,1-3H3/p+1
InChIKeyTXQXNZBKODLRDD-UHFFFAOYSA-O
XLogP1.92
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-ethoxy-3,4-dimethylbenzene
CID 143804425
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39439031
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
1,4-dichloro-2-(methoxymethoxy)-3-methylbenzene
CID 164512715
2,2-dimethyl-6-(2,3,6-trimethylphenoxy)hexan-1-amine
CID 106708623
3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium
CID 2199624
2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280477
1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
CID 64813384
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
CID 2262500
2-(3-azidopropoxy)-1,3,4-trimethylbenzene
CID 61396646

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium?
The IUPAC name of 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium (CID 2199183) is 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium.
What is the SMILES notation for 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium?
The canonical SMILES for 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium is C[NH2+]CCCOc1c(Cl)ccc(C)c1C.
What is the InChIKey of 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium?
The InChIKey is TXQXNZBKODLRDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18ClNO/c1-9-5-6-11(13)12(10(9)2)15-8-4-7-14-3/h5-6,14H,4,7-8H2,1-3H3/p+1.
What are the key properties of 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium?
3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium has a molecular weight of 228.74 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium is sourced from PubChem (CID 2199183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).