2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine

C13H20ClNO2 — CID 82353498

IUPAC2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine
SMILESCc1cc(OCCOC(C)CN)cc(C)c1Cl
InChIInChI=1S/C13H20ClNO2/c1-9-6-12(7-10(2)13(9)14)17-5-4-16-11(3)8-15/h6-7,11H,4-5,8,15H2,1-3H3
InChIKeyOONJLJGOMCKNEH-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine

2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine (PubChem CID 82353498) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine
PubChem CID82353498
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine
SMILESCc1cc(OCCOC(C)CN)cc(C)c1Cl
InChIInChI=1S/C13H20ClNO2/c1-9-6-12(7-10(2)13(9)14)17-5-4-16-11(3)8-15/h6-7,11H,4-5,8,15H2,1-3H3
InChIKeyOONJLJGOMCKNEH-UHFFFAOYSA-N
XLogP2.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.70
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

2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935653
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
4-(4-chloro-3,5-dimethylphenoxy)-N,2-dimethylbutan-1-amine
CID 112509062
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39438979
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20984235
2-chloro-5-[2-(2-methoxyphenoxy)ethoxy]-1,3-dimethylbenzene
CID 2284147
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
1-(4-chloro-3,5-dimethylphenoxy)-3,3-dimethylbutan-2-amine
CID 82027680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine (CID 82353498) is 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine is Cc1cc(OCCOC(C)CN)cc(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine?
The InChIKey is OONJLJGOMCKNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9-6-12(7-10(2)13(9)14)17-5-4-16-11(3)8-15/h6-7,11H,4-5,8,15H2,1-3H3.
What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine?
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine is sourced from PubChem (CID 82353498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).