4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol

C20H22IN3O — CID 142403380

IUPAC4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol
SMILESCNCc1c(Nc2ccnc3cc(I)ccc23)ccc(O)c1C(C)C
InChIInChI=1S/C20H22IN3O/c1-12(2)20-15(11-22-3)16(6-7-19(20)25)24-17-8-9-23-18-10-13(21)4-5-14(17)18/h4-10,12,22,25H,11H2,1-3H3,(H,23,24)
InChIKeyZTNKYISEJTYDQS-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.13
Rot. Bonds5

About 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol

4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol (PubChem CID 142403380) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol
PubChem CID142403380
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol
SMILESCNCc1c(Nc2ccnc3cc(I)ccc23)ccc(O)c1C(C)C
InChIInChI=1S/C20H22IN3O/c1-12(2)20-15(11-22-3)16(6-7-19(20)25)24-17-8-9-23-18-10-13(21)4-5-14(17)18/h4-10,12,22,25H,11H2,1-3H3,(H,23,24)
InChIKeyZTNKYISEJTYDQS-UHFFFAOYSA-N
XLogP5.13
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol?
The IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol (CID 142403380) is 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol.
What is the SMILES notation for 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol?
The canonical SMILES for 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol is CNCc1c(Nc2ccnc3cc(I)ccc23)ccc(O)c1C(C)C.
What is the InChIKey of 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol?
The InChIKey is ZTNKYISEJTYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O/c1-12(2)20-15(11-22-3)16(6-7-19(20)25)24-17-8-9-23-18-10-13(21)4-5-14(17)18/h4-10,12,22,25H,11H2,1-3H3,(H,23,24).
What are the key properties of 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol?
4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol has a molecular weight of 447.32 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol is sourced from PubChem (CID 142403380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).