7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine

C26H26ClN3O — CID 44819806

IUPAC7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
SMILESCOc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C26H26ClN3O/c1-30(17-19-6-9-23(31-2)10-7-19)18-21-5-3-4-20(14-21)16-29-25-12-13-28-26-15-22(27)8-11-24(25)26/h3-15H,16-18H2,1-2H3,(H,28,29)
InChIKeyYCYJLIJNXKNCIQ-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.14
Rot. Bonds8

About 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine

7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine (PubChem CID 44819806) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
PubChem CID44819806
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine
SMILESCOc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C26H26ClN3O/c1-30(17-19-6-9-23(31-2)10-7-19)18-21-5-3-4-20(14-21)16-29-25-12-13-28-26-15-22(27)8-11-24(25)26/h3-15H,16-18H2,1-2H3,(H,28,29)
InChIKeyYCYJLIJNXKNCIQ-UHFFFAOYSA-N
XLogP6.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine (CID 44819806) is 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine is COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1.
What is the InChIKey of 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
The InChIKey is YCYJLIJNXKNCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-30(17-19-6-9-23(31-2)10-7-19)18-21-5-3-4-20(14-21)16-29-25-12-13-28-26-15-22(27)8-11-24(25)26/h3-15H,16-18H2,1-2H3,(H,28,29).
What are the key properties of 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine?
7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine has a molecular weight of 431.97 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methylamino]methyl]phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 44819806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).