6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine
C235H331Cl6F7N22O3S — CID 164994678
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2ccc(N)nc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc(N)ccc2c1.CC(C)(C)c1ccc2ncccc2c1.Cc1ccccc1F.Cc1nocc1-c1cc2ccccc2nc1N.Clc1ccccc1.Clc1ccccc1Cl.Clc1cccs1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1Cl.Fc1ccccc1F.Nc1ccc2cccnc2n1.Nc1ccccn1.Nc1nc2ccccc2cc1-c1cccnc1.Nc1ncccc1Cl.O=C1COc2cc3ccccc3nc2N1.c1ccncc1
InChIInChI=1S/C14H11N3.C13H11N3O.2C13H16N2.2C13H15N.C11H8N2O2.C8H7N3.C7H7F.C6H4Cl2.C6H4ClF.C6H5Cl.2C6H4F2.C6H5F.C5H5ClN2.C5H6N2.C5H5N.15C5H12.C4H3ClS/c15-14-12(11-5-3-7-16-9-11)8-10-4-1-2-6-13(10)17-14;1-8-11(7-17-16-8)10-6-9-4-2-3-5-12(9)15-13(10)14;1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;14-10-6-15-9-5-7-3-1-2-4-8(7)12-11(9)13-10;9-7-4-3-6-2-1-5-10-8(6)11-7;1-6-4-2-3-5-7(6)8;2*7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;15*1-5(2,3)4;5-4-2-1-3-6-4/h1-9H,(H2,15,17);2-7H,1H3,(H2,14,15);2*4-8H,1-3H3,(H2,14,15);2*4-9H,1-3H3;1-5H,6H2,(H,12,13,14);1-5H,(H2,9,10,11);2-5H,1H3;2*1-4H;1-5H;2*1-4H;1-5H;1-3H,(H2,7,8);1-4H,(H2,6,7);1-5H;15*1-4H3;1-3H
InChIKeyHJKCAWOUQYXGSM-UHFFFAOYSA-N
MW3890.15 g/mol
LogP73.68
Rot. Bonds2
About 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine
6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine (PubChem CID 164994678) has the molecular formula C235H331Cl6F7N22O3S and a molecular weight of 3890.15 g/mol. Its IUPAC name is 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine.
Molecular Properties
| Compound Name | 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine |
|---|---|
| PubChem CID | 164994678 |
| Molecular Formula | C235H331Cl6F7N22O3S |
| Molecular Weight | 3890.15 g/mol |
| Exact Mass | 3884.42 |
| IUPAC Name | 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine |
| SMILES | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2ccc(N)nc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc(N)ccc2c1.CC(C)(C)c1ccc2ncccc2c1.Cc1ccccc1F.Cc1nocc1-c1cc2ccccc2nc1N.Clc1ccccc1.Clc1ccccc1Cl.Clc1cccs1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1Cl.Fc1ccccc1F.Nc1ccc2cccnc2n1.Nc1ccccn1.Nc1nc2ccccc2cc1-c1cccnc1.Nc1ncccc1Cl.O=C1COc2cc3ccccc3nc2N1.c1ccncc1 |
| InChI | InChI=1S/C14H11N3.C13H11N3O.2C13H16N2.2C13H15N.C11H8N2O2.C8H7N3.C7H7F.C6H4Cl2.C6H4ClF.C6H5Cl.2C6H4F2.C6H5F.C5H5ClN2.C5H6N2.C5H5N.15C5H12.C4H3ClS/c15-14-12(11-5-3-7-16-9-11)8-10-4-1-2-6-13(10)17-14;1-8-11(7-17-16-8)10-6-9-4-2-3-5-12(9)15-13(10)14;1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;14-10-6-15-9-5-7-3-1-2-4-8(7)12-11(9)13-10;9-7-4-3-6-2-1-5-10-8(6)11-7;1-6-4-2-3-5-7(6)8;2*7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;15*1-5(2,3)4;5-4-2-1-3-6-4/h1-9H,(H2,15,17);2-7H,1H3,(H2,14,15);2*4-8H,1-3H3,(H2,14,15);2*4-9H,1-3H3;1-5H,6H2,(H,12,13,14);1-5H,(H2,9,10,11);2-5H,1H3;2*1-4H;1-5H;2*1-4H;1-5H;1-3H,(H2,7,8);1-4H,(H2,6,7);1-5H;15*1-4H3;1-3H |
| InChIKey | HJKCAWOUQYXGSM-UHFFFAOYSA-N |
| XLogP | 73.68 |
| TPSA | 414.07 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 274 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3890.15 |
| LogP ≤ 5 | 73.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine?
The IUPAC name of 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine (CID 164994678) is 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine.
What is the SMILES notation for 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine?
The canonical SMILES for 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2ccc(N)nc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc(N)ccc2c1.CC(C)(C)c1ccc2ncccc2c1.Cc1ccccc1F.Cc1nocc1-c1cc2ccccc2nc1N.Clc1ccccc1.Clc1ccccc1Cl.Clc1cccs1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1Cl.Fc1ccccc1F.Nc1ccc2cccnc2n1.Nc1ccccn1.Nc1nc2ccccc2cc1-c1cccnc1.Nc1ncccc1Cl.O=C1COc2cc3ccccc3nc2N1.c1ccncc1.
What is the InChIKey of 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine?
The InChIKey is HJKCAWOUQYXGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3.C13H11N3O.2C13H16N2.2C13H15N.C11H8N2O2.C8H7N3.C7H7F.C6H4Cl2.C6H4ClF.C6H5Cl.2C6H4F2.C6H5F.C5H5ClN2.C5H6N2.C5H5N.15C5H12.C4H3ClS/c15-14-12(11-5-3-7-16-9-11)8-10-4-1-2-6-13(10)17-14;1-8-11(7-17-16-8)10-6-9-4-2-3-5-12(9)15-13(10)14;1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;14-10-6-15-9-5-7-3-1-2-4-8(7)12-11(9)13-10;9-7-4-3-6-2-1-5-10-8(6)11-7;1-6-4-2-3-5-7(6)8;2*7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;15*1-5(2,3)4;5-4-2-1-3-6-4/h1-9H,(H2,15,17);2-7H,1H3,(H2,14,15);2*4-8H,1-3H3,(H2,14,15);2*4-9H,1-3H3;1-5H,6H2,(H,12,13,14);1-5H,(H2,9,10,11);2-5H,1H3;2*1-4H;1-5H;2*1-4H;1-5H;1-3H,(H2,7,8);1-4H,(H2,6,7);1-5H;15*1-4H3;1-3H.
What are the key properties of 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine?
6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine has a molecular weight of 3890.15 g/mol, XLogP of 73.68, 2 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylquinolin-2-amine;7-tert-butylquinolin-2-amine;6-tert-butylquinoline;7-tert-butylquinoline;chlorobenzene;1-chloro-2-fluorobenzene;3-chloropyridin-2-amine;2-chlorothiophene;1,2-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;pentadecakis(2,2-dimethylpropane);fluorobenzene;1-fluoro-2-methylbenzene;3-(3-methyl-1,2-oxazol-4-yl)quinolin-2-amine;1,8-naphthyridin-2-amine;4H-[1,4]oxazino[3,2-b]quinolin-3-one;pyridin-2-amine;pyridine;3-pyridin-3-ylquinolin-2-amine is sourced from PubChem (CID 164994678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164994678 — identifiers, structure, computed properties (public domain)
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