2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine

C13H20ClNO2 — CID 82353992

IUPAC2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine
SMILESCNCCOCCCOc1cc(C)ccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-11-4-5-12(14)13(10-11)17-8-3-7-16-9-6-15-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyHESREVYSSPYFEA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.65
Rot. Bonds8

About 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine

2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine (PubChem CID 82353992) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine
PubChem CID82353992
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine
SMILESCNCCOCCCOc1cc(C)ccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-11-4-5-12(14)13(10-11)17-8-3-7-16-9-6-15-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyHESREVYSSPYFEA-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.65
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-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 55093300
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
1-chloro-2-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2284223
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
N-methyl-2-[3-(3-methylphenoxy)propoxy]ethanamine
CID 82353159
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine?
The IUPAC name of 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine (CID 82353992) is 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine.
What is the SMILES notation for 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine?
The canonical SMILES for 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine is CNCCOCCCOc1cc(C)ccc1Cl.
What is the InChIKey of 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine?
The InChIKey is HESREVYSSPYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-11-4-5-12(14)13(10-11)17-8-3-7-16-9-6-15-2/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine?
2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine has a molecular weight of 257.76 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-5-methylphenoxy)propoxy]-N-methylethanamine is sourced from PubChem (CID 82353992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).