1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine

C13H20ClNO2 — CID 112615570

IUPAC1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
SMILESCOCCCOc1c(Cl)cccc1CC(C)N
InChIInChI=1S/C13H20ClNO2/c1-10(15)9-11-5-3-6-12(14)13(11)17-8-4-7-16-2/h3,5-6,10H,4,7-9,15H2,1-2H3
InChIKeyWLJXWELICGMEDA-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.64
Rot. Bonds7

About 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine

1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine (PubChem CID 112615570) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
PubChem CID112615570
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
SMILESCOCCCOc1c(Cl)cccc1CC(C)N
InChIInChI=1S/C13H20ClNO2/c1-10(15)9-11-5-3-6-12(14)13(11)17-8-4-7-16-2/h3,5-6,10H,4,7-9,15H2,1-2H3
InChIKeyWLJXWELICGMEDA-UHFFFAOYSA-N
XLogP2.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.64
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

1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-[3-fluoro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615799
1-(3-chloro-2-hept-6-enoxyphenyl)propan-2-amine
CID 107009951
1-[3-chloro-2-(2-cyclopropylethoxy)phenyl]propan-2-amine
CID 112615652
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
CID 115958347
1-[2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]propan-2-amine
CID 103411586
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 115958326
1-[2-(4-methoxybutoxy)phenyl]propan-2-amine
CID 113437064
1-[3-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propan-2-amine
CID 115958359
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115958397
methyl 3-[2-(2-aminopropyl)-6-chlorophenoxy]-2,2-dimethylpropanoate
CID 115958284

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine (CID 112615570) is 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine is COCCCOc1c(Cl)cccc1CC(C)N.
What is the InChIKey of 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine?
The InChIKey is WLJXWELICGMEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(15)9-11-5-3-6-12(14)13(11)17-8-4-7-16-2/h3,5-6,10H,4,7-9,15H2,1-2H3.
What are the key properties of 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine?
1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine is sourced from PubChem (CID 112615570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).