N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine

C22H23Cl3N2O — CID 71517890

IUPACN-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(C)CCNCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H23Cl3N2O/c1-14(9-10-26-12-16-4-6-17(23)7-5-16)13-28-22-20(25)11-19(24)18-8-3-15(2)27-21(18)22/h3-8,11,14,26H,9-10,12-13H2,1-2H3
InChIKeyLHAKHSWZPZVEAS-UHFFFAOYSA-N
MW437.80 g/mol
LogP6.70
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine

N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine (PubChem CID 71517890) has the molecular formula C22H23Cl3N2O and a molecular weight of 437.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine
PubChem CID71517890
Molecular FormulaC22H23Cl3N2O
Molecular Weight437.80 g/mol
Exact Mass436.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(C)CCNCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H23Cl3N2O/c1-14(9-10-26-12-16-4-6-17(23)7-5-16)13-28-22-20(25)11-19(24)18-8-3-15(2)27-21(18)22/h3-8,11,14,26H,9-10,12-13H2,1-2H3
InChIKeyLHAKHSWZPZVEAS-UHFFFAOYSA-N
XLogP6.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.80
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine (CID 71517890) is N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine is Cc1ccc2c(Cl)cc(Cl)c(OCC(C)CCNCc3ccc(Cl)cc3)c2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine?
The InChIKey is LHAKHSWZPZVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O/c1-14(9-10-26-12-16-4-6-17(23)7-5-16)13-28-22-20(25)11-19(24)18-8-3-15(2)27-21(18)22/h3-8,11,14,26H,9-10,12-13H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine?
N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine has a molecular weight of 437.80 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-methylbutan-1-amine is sourced from PubChem (CID 71517890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).