3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol

C20H22N2O2 — CID 142073498

IUPAC3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol
SMILESCOc1ccc2c(Cc3ccc(NCCCO)cc3)ccnc2c1
InChIInChI=1S/C20H22N2O2/c1-24-18-7-8-19-16(9-11-22-20(19)14-18)13-15-3-5-17(6-4-15)21-10-2-12-23/h3-9,11,14,21,23H,2,10,12-13H2,1H3
InChIKeyZTNPMFMLQOUNOD-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.63
Rot. Bonds7

About 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol

3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol (PubChem CID 142073498) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol
PubChem CID142073498
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol
SMILESCOc1ccc2c(Cc3ccc(NCCCO)cc3)ccnc2c1
InChIInChI=1S/C20H22N2O2/c1-24-18-7-8-19-16(9-11-22-20(19)14-18)13-15-3-5-17(6-4-15)21-10-2-12-23/h3-9,11,14,21,23H,2,10,12-13H2,1H3
InChIKeyZTNPMFMLQOUNOD-UHFFFAOYSA-N
XLogP3.63
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.63
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-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol?
The IUPAC name of 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol (CID 142073498) is 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol?
The canonical SMILES for 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol is COc1ccc2c(Cc3ccc(NCCCO)cc3)ccnc2c1.
What is the InChIKey of 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol?
The InChIKey is ZTNPMFMLQOUNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-18-7-8-19-16(9-11-22-20(19)14-18)13-15-3-5-17(6-4-15)21-10-2-12-23/h3-9,11,14,21,23H,2,10,12-13H2,1H3.
What are the key properties of 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol?
3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol has a molecular weight of 322.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-methoxyquinolin-4-yl)methyl]anilino]propan-1-ol is sourced from PubChem (CID 142073498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).