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

C16H25ClNO+ — CID 2199624

IUPAC3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium
SMILESCc1ccc(C)c(OCCC[NH2+]C2CCCC2)c1Cl
InChIInChI=1S/C16H24ClNO/c1-12-8-9-13(2)16(15(12)17)19-11-5-10-18-14-6-3-4-7-14/h8-9,14,18H,3-7,10-11H2,1-2H3/p+1
InChIKeyFHARAVGLHKKBGV-UHFFFAOYSA-O
MW282.83 g/mol
LogP3.23
Rot. Bonds6

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

3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium (PubChem CID 2199624) has the molecular formula C16H25ClNO+ and a molecular weight of 282.83 g/mol. Its IUPAC name is 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium.

Molecular Properties

Compound Name3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium
PubChem CID2199624
Molecular FormulaC16H25ClNO+
Molecular Weight282.83 g/mol
Exact Mass282.16
IUPAC Name3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium
SMILESCc1ccc(C)c(OCCC[NH2+]C2CCCC2)c1Cl
InChIInChI=1S/C16H24ClNO/c1-12-8-9-13(2)16(15(12)17)19-11-5-10-18-14-6-3-4-7-14/h8-9,14,18H,3-7,10-11H2,1-2H3/p+1
InChIKeyFHARAVGLHKKBGV-UHFFFAOYSA-O
XLogP3.23
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 53.23
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

cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
CID 2199113
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine
CID 2994528
N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
CID 39760880
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994527
3-(6-chloro-2,3-dimethylphenoxy)propyl-methylazanium
CID 2199183
N-[3-(2,3,4,5,6-pentachlorophenoxy)propyl]cyclopentanamine
CID 63516390
cyclopentyl-[2-(2-fluorophenoxy)ethyl]azanium
CID 7454614
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506543
cyclohexyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 7473498
cyclopentyl-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 7473347
cyclopentyl-[(4-methoxyphenyl)methyl]azanium
CID 4742547
2-[2-(2,6-dimethylphenoxy)ethyl]piperidin-1-ium chloride
CID 10801946

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium?
The IUPAC name of 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium (CID 2199624) is 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium.
What is the SMILES notation for 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium?
The canonical SMILES for 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium is Cc1ccc(C)c(OCCC[NH2+]C2CCCC2)c1Cl.
What is the InChIKey of 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium?
The InChIKey is FHARAVGLHKKBGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24ClNO/c1-12-8-9-13(2)16(15(12)17)19-11-5-10-18-14-6-3-4-7-14/h8-9,14,18H,3-7,10-11H2,1-2H3/p+1.
What are the key properties of 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium?
3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium has a molecular weight of 282.83 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium is sourced from PubChem (CID 2199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).