2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol

C21H24IN3O — CID 142403379

IUPAC2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol
SMILESCCCCc1c(O)ccc(Nc2ccnc3cc(I)ccc23)c1CNC
InChIInChI=1S/C21H24IN3O/c1-3-4-5-15-17(13-23-2)18(8-9-21(15)26)25-19-10-11-24-20-12-14(22)6-7-16(19)20/h6-12,23,26H,3-5,13H2,1-2H3,(H,24,25)
InChIKeyDSNPWVQCHGPNOE-UHFFFAOYSA-N
MW461.35 g/mol
LogP5.35
Rot. Bonds7

About 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol

2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol (PubChem CID 142403379) has the molecular formula C21H24IN3O and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol.

Molecular Properties

Compound Name2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol
PubChem CID142403379
Molecular FormulaC21H24IN3O
Molecular Weight461.35 g/mol
Exact Mass461.10
IUPAC Name2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol
SMILESCCCCc1c(O)ccc(Nc2ccnc3cc(I)ccc23)c1CNC
InChIInChI=1S/C21H24IN3O/c1-3-4-5-15-17(13-23-2)18(8-9-21(15)26)25-19-10-11-24-20-12-14(22)6-7-16(19)20/h6-12,23,26H,3-5,13H2,1-2H3,(H,24,25)
InChIKeyDSNPWVQCHGPNOE-UHFFFAOYSA-N
XLogP5.35
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.35
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 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol?
The IUPAC name of 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol (CID 142403379) is 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol.
What is the SMILES notation for 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol?
The canonical SMILES for 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol is CCCCc1c(O)ccc(Nc2ccnc3cc(I)ccc23)c1CNC.
What is the InChIKey of 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol?
The InChIKey is DSNPWVQCHGPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O/c1-3-4-5-15-17(13-23-2)18(8-9-21(15)26)25-19-10-11-24-20-12-14(22)6-7-16(19)20/h6-12,23,26H,3-5,13H2,1-2H3,(H,24,25).
What are the key properties of 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol?
2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol has a molecular weight of 461.35 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol is sourced from PubChem (CID 142403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).