2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol

C24H30ClN3O2 — CID 11846963

IUPAC2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(OC)c1O
InChIInChI=1S/C24H30ClN3O2/c1-3-14-28(17-18-7-6-8-23(30-2)24(18)29)15-5-4-12-26-21-11-13-27-22-16-19(25)9-10-20(21)22/h6-11,13,16,29H,3-5,12,14-15,17H2,1-2H3,(H,26,27)
InChIKeyBSJPOHQJMGQRJX-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.71
Rot. Bonds11

About 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol

2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol (PubChem CID 11846963) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol
PubChem CID11846963
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(OC)c1O
InChIInChI=1S/C24H30ClN3O2/c1-3-14-28(17-18-7-6-8-23(30-2)24(18)29)15-5-4-12-26-21-11-13-27-22-16-19(25)9-10-20(21)22/h6-11,13,16,29H,3-5,12,14-15,17H2,1-2H3,(H,26,27)
InChIKeyBSJPOHQJMGQRJX-UHFFFAOYSA-N
XLogP5.71
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol (CID 11846963) is 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol is CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(OC)c1O.
What is the InChIKey of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol?
The InChIKey is BSJPOHQJMGQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-3-14-28(17-18-7-6-8-23(30-2)24(18)29)15-5-4-12-26-21-11-13-27-22-16-19(25)9-10-20(21)22/h6-11,13,16,29H,3-5,12,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol?
2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol has a molecular weight of 427.98 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 11846963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).