4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol

C24H31ClN4O — CID 12527854

IUPAC4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol
SMILESCCNCc1c(C)nc2cc(Cl)ccc2c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C24H31ClN4O/c1-5-26-14-21-16(4)27-22-13-18(25)8-10-20(22)24(21)28-19-9-11-23(30)17(12-19)15-29(6-2)7-3/h8-13,26,30H,5-7,14-15H2,1-4H3,(H,27,28)
InChIKeyJNNXWVUNGOEVRE-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.60
Rot. Bonds9

About 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol

4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol (PubChem CID 12527854) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol
PubChem CID12527854
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC Name4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol
SMILESCCNCc1c(C)nc2cc(Cl)ccc2c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C24H31ClN4O/c1-5-26-14-21-16(4)27-22-13-18(25)8-10-20(22)24(21)28-19-9-11-23(30)17(12-19)15-29(6-2)7-3/h8-13,26,30H,5-7,14-15H2,1-4H3,(H,27,28)
InChIKeyJNNXWVUNGOEVRE-UHFFFAOYSA-N
XLogP5.60
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol?
The IUPAC name of 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol (CID 12527854) is 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol?
The canonical SMILES for 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol is CCNCc1c(C)nc2cc(Cl)ccc2c1Nc1ccc(O)c(CN(CC)CC)c1.
What is the InChIKey of 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol?
The InChIKey is JNNXWVUNGOEVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O/c1-5-26-14-21-16(4)27-22-13-18(25)8-10-20(22)24(21)28-19-9-11-23(30)17(12-19)15-29(6-2)7-3/h8-13,26,30H,5-7,14-15H2,1-4H3,(H,27,28).
What are the key properties of 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol?
4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol has a molecular weight of 426.99 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol is sourced from PubChem (CID 12527854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).