2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine

C39H39ClN4O — CID 155014418

IUPAC2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine
SMILESCOc1ccccc1C(C)CCNc1cccc2ccc(-c3cc(NCCC(C)c4ccccc4Cl)c4ncccc4c3)nc12
InChIInChI=1S/C39H39ClN4O/c1-26(31-12-4-6-14-33(31)40)19-23-42-36-25-30(24-29-11-9-21-43-38(29)36)34-18-17-28-10-8-15-35(39(28)44-34)41-22-20-27(2)32-13-5-7-16-37(32)45-3/h4-18,21,24-27,41-42H,19-20,22-23H2,1-3H3
InChIKeyIREFTWZKDRQRGW-UHFFFAOYSA-N
MW615.22 g/mol
LogP10.32
Rot. Bonds12

About 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine

2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine (PubChem CID 155014418) has the molecular formula C39H39ClN4O and a molecular weight of 615.22 g/mol. Its IUPAC name is 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine.

Molecular Properties

Compound Name2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine
PubChem CID155014418
Molecular FormulaC39H39ClN4O
Molecular Weight615.22 g/mol
Exact Mass614.28
IUPAC Name2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine
SMILESCOc1ccccc1C(C)CCNc1cccc2ccc(-c3cc(NCCC(C)c4ccccc4Cl)c4ncccc4c3)nc12
InChIInChI=1S/C39H39ClN4O/c1-26(31-12-4-6-14-33(31)40)19-23-42-36-25-30(24-29-11-9-21-43-38(29)36)34-18-17-28-10-8-15-35(39(28)44-34)41-22-20-27(2)32-13-5-7-16-37(32)45-3/h4-18,21,24-27,41-42H,19-20,22-23H2,1-3H3
InChIKeyIREFTWZKDRQRGW-UHFFFAOYSA-N
XLogP10.32
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.22
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine?
The IUPAC name of 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine (CID 155014418) is 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine.
What is the SMILES notation for 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine?
The canonical SMILES for 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine is COc1ccccc1C(C)CCNc1cccc2ccc(-c3cc(NCCC(C)c4ccccc4Cl)c4ncccc4c3)nc12.
What is the InChIKey of 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine?
The InChIKey is IREFTWZKDRQRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN4O/c1-26(31-12-4-6-14-33(31)40)19-23-42-36-25-30(24-29-11-9-21-43-38(29)36)34-18-17-28-10-8-15-35(39(28)44-34)41-22-20-27(2)32-13-5-7-16-37(32)45-3/h4-18,21,24-27,41-42H,19-20,22-23H2,1-3H3.
What are the key properties of 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine?
2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine has a molecular weight of 615.22 g/mol, XLogP of 10.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(2-chlorophenyl)butylamino]quinolin-6-yl]-N-[3-(2-methoxyphenyl)butyl]quinolin-8-amine is sourced from PubChem (CID 155014418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).