3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol

C26H25ClN2O2 — CID 52936725

IUPAC3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIInChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3
InChIKeyGXGVWEMSSIKHOZ-UHFFFAOYSA-N
MW432.95 g/mol
LogP6.27
Rot. Bonds6

About 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol

3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol (PubChem CID 52936725) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol
PubChem CID52936725
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIInChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3
InChIKeyGXGVWEMSSIKHOZ-UHFFFAOYSA-N
XLogP6.27
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol?
The IUPAC name of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol (CID 52936725) is 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol?
The canonical SMILES for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1.
What is the InChIKey of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol?
The InChIKey is GXGVWEMSSIKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3.
What are the key properties of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol?
3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol has a molecular weight of 432.95 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol is sourced from PubChem (CID 52936725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).