3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine

C21H24N2O3 — CID 70038950

IUPAC3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine
SMILESCOc1ccc(OCCCC(C)Oc2cc3ccccc3nc2N)cc1
InChIInChI=1S/C21H24N2O3/c1-15(6-5-13-25-18-11-9-17(24-2)10-12-18)26-20-14-16-7-3-4-8-19(16)23-21(20)22/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H2,22,23)
InChIKeyPRUKXXKQMNDKNJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.45
Rot. Bonds8

About 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine

3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine (PubChem CID 70038950) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine.

Molecular Properties

Compound Name3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine
PubChem CID70038950
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine
SMILESCOc1ccc(OCCCC(C)Oc2cc3ccccc3nc2N)cc1
InChIInChI=1S/C21H24N2O3/c1-15(6-5-13-25-18-11-9-17(24-2)10-12-18)26-20-14-16-7-3-4-8-19(16)23-21(20)22/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H2,22,23)
InChIKeyPRUKXXKQMNDKNJ-UHFFFAOYSA-N
XLogP4.45
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine?
The IUPAC name of 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine (CID 70038950) is 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine.
What is the SMILES notation for 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine?
The canonical SMILES for 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine is COc1ccc(OCCCC(C)Oc2cc3ccccc3nc2N)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine?
The InChIKey is PRUKXXKQMNDKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(6-5-13-25-18-11-9-17(24-2)10-12-18)26-20-14-16-7-3-4-8-19(16)23-21(20)22/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H2,22,23).
What are the key properties of 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine?
3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine has a molecular weight of 352.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenoxy)pentan-2-yloxy]quinolin-2-amine is sourced from PubChem (CID 70038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).