6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline
C173H226N38O2S2 — CID 160773895
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1cc2ccnc(N)c2cn1.CC(C)(C)c1ccc2[nH]nc(N)c2c1.CC(C)(C)c1ccc2c(N)n[nH]c2c1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(N)nccc2n1.CC(C)(C)c1ccc2c(N)ncnc2c1.CC(C)(C)c1ccc2c(N)noc2c1.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2nc(N)[nH]c2c1.CC(C)(C)c1ccc2nc(N)cn2c1.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccn2cc(N)nc2c1.CC(C)(C)c1cnc2c(N)nccc2c1
InChIInChI=1S/C13H16N2.C13H19N.4C12H15N3.5C11H15N3.2C11H14N2O.2C11H14N2S/c1-13(2,3)10-4-5-11-9(8-10)6-7-15-12(11)14;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)10-6-8-4-5-14-11(13)9(8)7-15-10;1-12(2,3)9-6-8-4-5-14-11(13)10(8)15-7-9;1-12(2,3)8-4-5-9-10(6-8)14-7-15-11(9)13;1-12(2,3)10-5-4-8-9(15-10)6-7-14-11(8)13;1-11(2,3)8-4-5-14-7-9(12)13-10(14)6-8;1-11(2,3)8-4-5-10-13-9(12)7-14(10)6-8;1-11(2,3)7-4-5-9-8(6-7)10(12)14-13-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)13-14-10(8)12;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)14-13-10(8)12;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h4-8H,1-3H3,(H2,14,15);4-5,8,14H,6-7,9H2,1-3H3;2*4-7H,1-3H3,(H2,13,14);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H2,13,14);2*4-7H,12H2,1-3H3;3*4-6H,1-3H3,(H3,12,13,14);4*4-6H,1-3H3,(H2,12,13)
InChIKeyRZRMHJFXQUZTCH-UHFFFAOYSA-N
MW2934.11 g/mol
LogP39.31
Rot. Bonds
About 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline
6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 160773895) has the molecular formula C173H226N38O2S2 and a molecular weight of 2934.11 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline.
Molecular Properties
| Compound Name | 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| PubChem CID | 160773895 |
| Molecular Formula | C173H226N38O2S2 |
| Molecular Weight | 2934.11 g/mol |
| Exact Mass | 2931.82 |
| IUPAC Name | 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline |
| SMILES | CC(C)(C)c1cc2ccnc(N)c2cn1.CC(C)(C)c1ccc2[nH]nc(N)c2c1.CC(C)(C)c1ccc2c(N)n[nH]c2c1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(N)nccc2n1.CC(C)(C)c1ccc2c(N)ncnc2c1.CC(C)(C)c1ccc2c(N)noc2c1.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2nc(N)[nH]c2c1.CC(C)(C)c1ccc2nc(N)cn2c1.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccn2cc(N)nc2c1.CC(C)(C)c1cnc2c(N)nccc2c1 |
| InChI | InChI=1S/C13H16N2.C13H19N.4C12H15N3.5C11H15N3.2C11H14N2O.2C11H14N2S/c1-13(2,3)10-4-5-11-9(8-10)6-7-15-12(11)14;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)10-6-8-4-5-14-11(13)9(8)7-15-10;1-12(2,3)9-6-8-4-5-14-11(13)10(8)15-7-9;1-12(2,3)8-4-5-9-10(6-8)14-7-15-11(9)13;1-12(2,3)10-5-4-8-9(15-10)6-7-14-11(8)13;1-11(2,3)8-4-5-14-7-9(12)13-10(14)6-8;1-11(2,3)8-4-5-10-13-9(12)7-14(10)6-8;1-11(2,3)7-4-5-9-8(6-7)10(12)14-13-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)13-14-10(8)12;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)14-13-10(8)12;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h4-8H,1-3H3,(H2,14,15);4-5,8,14H,6-7,9H2,1-3H3;2*4-7H,1-3H3,(H2,13,14);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H2,13,14);2*4-7H,12H2,1-3H3;3*4-6H,1-3H3,(H3,12,13,14);4*4-6H,1-3H3,(H2,12,13) |
| InChIKey | RZRMHJFXQUZTCH-UHFFFAOYSA-N |
| XLogP | 39.31 |
| TPSA | 690.80 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | |
| Heavy Atoms | 215 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2934.11 |
| LogP ≤ 5 | 39.31 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline (CID 160773895) is 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)c1cc2ccnc(N)c2cn1.CC(C)(C)c1ccc2[nH]nc(N)c2c1.CC(C)(C)c1ccc2c(N)n[nH]c2c1.CC(C)(C)c1ccc2c(N)nccc2c1.CC(C)(C)c1ccc2c(N)nccc2n1.CC(C)(C)c1ccc2c(N)ncnc2c1.CC(C)(C)c1ccc2c(N)noc2c1.CC(C)(C)c1ccc2c(c1)CCNC2.CC(C)(C)c1ccc2nc(N)[nH]c2c1.CC(C)(C)c1ccc2nc(N)cn2c1.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccn2cc(N)nc2c1.CC(C)(C)c1cnc2c(N)nccc2c1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RZRMHJFXQUZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C13H19N.4C12H15N3.5C11H15N3.2C11H14N2O.2C11H14N2S/c1-13(2,3)10-4-5-11-9(8-10)6-7-15-12(11)14;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-12(2,3)10-6-8-4-5-14-11(13)9(8)7-15-10;1-12(2,3)9-6-8-4-5-14-11(13)10(8)15-7-9;1-12(2,3)8-4-5-9-10(6-8)14-7-15-11(9)13;1-12(2,3)10-5-4-8-9(15-10)6-7-14-11(8)13;1-11(2,3)8-4-5-14-7-9(12)13-10(14)6-8;1-11(2,3)8-4-5-10-13-9(12)7-14(10)6-8;1-11(2,3)7-4-5-9-8(6-7)10(12)14-13-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)13-14-10(8)12;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)14-13-10(8)12;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h4-8H,1-3H3,(H2,14,15);4-5,8,14H,6-7,9H2,1-3H3;2*4-7H,1-3H3,(H2,13,14);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H2,13,14);2*4-7H,12H2,1-3H3;3*4-6H,1-3H3,(H3,12,13,14);4*4-6H,1-3H3,(H2,12,13).
What are the key properties of 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 2934.11 g/mol, XLogP of 39.31, 0 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 160773895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160773895 — identifiers, structure, computed properties (public domain)
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