6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline

C59H73Cl7N8O — CID 158001113

About 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline

6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline (PubChem CID 158001113) has the molecular formula C59H73Cl7N8O and a molecular weight of 1158.46 g/mol. Its IUPAC name is 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline.

Molecular Properties

• Compound Name: 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline
• PubChem CID: 158001113
• Molecular Formula: C59H73Cl7N8O
• Molecular Weight: 1158.46 g/mol
• Exact Mass: 1154.37
• IUPAC Name: 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline
• SMILES: CC(C)c1cc(N)nc(Cl)c1Cl.CC(C)c1cc2c(cc1Cl)NCCO2.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccnc(Cl)c1Cl.Cc1c(C(C)C)cc2cncnc2c1C.[H]/N=C/c1cc(C(C)C)ccc1N
• InChI: InChI=1S/C13H16N2.C11H14ClNO.C10H14N2.C9H10Cl2.C8H10Cl2N2.C8H9Cl2N/c1-8(2)12-5-11-6-14-7-15-13(11)10(4)9(12)3;1-7(2)8-5-11-10(6-9(8)12)13-3-4-14-11;1-7(2)8-3-4-10(12)9(5-8)6-11;1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)5-3-6(11)12-8(10)7(5)9;1-5(2)6-3-4-11-8(10)7(6)9/h5-8H,1-4H3;5-7,13H,3-4H2,1-2H3;3-7,11H,12H2,1-2H3;3-6H,1-2H3;3-4H,1-2H3,(H2,11,12);3-5H,1-2H3/b;;11-6+
• InChIKey: FDTBSIPDAGYYJK-KGQBYODKSA-N
• XLogP: 19.75
• TPSA: 148.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.46
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline?

The IUPAC name of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline (CID 158001113) is 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline.

What is the SMILES notation for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline?

The canonical SMILES for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline is CC(C)c1cc(N)nc(Cl)c1Cl.CC(C)c1cc2c(cc1Cl)NCCO2.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccnc(Cl)c1Cl.Cc1c(C(C)C)cc2cncnc2c1C.[H]/N=C/c1cc(C(C)C)ccc1N.

What is the InChIKey of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline?

The InChIKey is FDTBSIPDAGYYJK-KGQBYODKSA-N. The full InChI is InChI=1S/C13H16N2.C11H14ClNO.C10H14N2.C9H10Cl2.C8H10Cl2N2.C8H9Cl2N/c1-8(2)12-5-11-6-14-7-15-13(11)10(4)9(12)3;1-7(2)8-5-11-10(6-9(8)12)13-3-4-14-11;1-7(2)8-3-4-10(12)9(5-8)6-11;1-6(2)7-4-3-5-8(10)9(7)11;1-4(2)5-3-6(11)12-8(10)7(5)9;1-5(2)6-3-4-11-8(10)7(6)9/h5-8H,1-4H3;5-7,13H,3-4H2,1-2H3;3-7,11H,12H2,1-2H3;3-6H,1-2H3;3-4H,1-2H3,(H2,11,12);3-5H,1-2H3/b;;11-6+;;;.

What are the key properties of 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline?

6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline has a molecular weight of 1158.46 g/mol, XLogP of 19.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1,2-dichloro-3-propan-2-ylbenzene;5,6-dichloro-4-propan-2-ylpyridin-2-amine;2,3-dichloro-4-propan-2-ylpyridine;7,8-dimethyl-6-propan-2-ylquinazoline;2-methanimidoyl-4-propan-2-ylaniline is sourced from PubChem (CID 158001113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).