3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium

C14H23ClNO2+ — CID 7460478

IUPAC3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C14H22ClNO2/c1-12-11-13(15)5-6-14(12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3/p+1
InChIKeyTVCRWLOQOSMMQZ-UHFFFAOYSA-O
MW272.80 g/mol
LogP2.02
Rot. Bonds9

About 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium

3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium (PubChem CID 7460478) has the molecular formula C14H23ClNO2+ and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
PubChem CID7460478
Molecular FormulaC14H23ClNO2+
Molecular Weight272.80 g/mol
Exact Mass272.14
IUPAC Name3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C14H22ClNO2/c1-12-11-13(15)5-6-14(12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3/p+1
InChIKeyTVCRWLOQOSMMQZ-UHFFFAOYSA-O
XLogP2.02
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2580783
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2284434
[5-chloro-2-(4-methoxybutoxy)phenyl]methanol
CID 104647989
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
2-[2-(4-chlorophenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280876

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium?
The IUPAC name of 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium (CID 7460478) is 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium?
The canonical SMILES for 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium is COCCC[NH2+]CCCOc1ccc(Cl)cc1C.
What is the InChIKey of 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium?
The InChIKey is TVCRWLOQOSMMQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22ClNO2/c1-12-11-13(15)5-6-14(12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3/p+1.
What are the key properties of 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium?
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium has a molecular weight of 272.80 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 7460478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).