5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine

C53H70ClN5O5 — CID 158863107

About 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine

5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 158863107) has the molecular formula C53H70ClN5O5 and a molecular weight of 892.63 g/mol. Its IUPAC name is 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine
• PubChem CID: 158863107
• Molecular Formula: C53H70ClN5O5
• Molecular Weight: 892.63 g/mol
• Exact Mass: 891.51
• IUPAC Name: 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine
• SMILES: CC1OCc2cccc(Cl)c2C1N.CC1OCc2ccccc2C1N.CCC1OCc2ccccc2C1N.Cc1ccc2c(c1)C(N)C(C)OC2.Cc1cccc2c1C(N)C(C)OC2
• InChI: InChI=1S/3C11H15NO.C10H12ClNO.C10H13NO/c1-7-3-4-9-6-13-8(2)11(12)10(9)5-7;1-7-4-3-5-9-6-13-8(2)11(12)10(7)9;1-2-10-11(12)9-6-4-3-5-8(9)7-13-10;1-6-10(12)9-7(5-13-6)3-2-4-8(9)11;1-7-10(11)9-5-3-2-4-8(9)6-12-7/h2*3-5,8,11H,6,12H2,1-2H3;3-6,10-11H,2,7,12H2,1H3;2-4,6,10H,5,12H2,1H3;2-5,7,10H,6,11H2,1H3
• InChIKey: JAWVAQMUHREAOG-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 176.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.63
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine?

The IUPAC name of 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine (CID 158863107) is 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine.

What is the SMILES notation for 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine?

The canonical SMILES for 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine is CC1OCc2cccc(Cl)c2C1N.CC1OCc2ccccc2C1N.CCC1OCc2ccccc2C1N.Cc1ccc2c(c1)C(N)C(C)OC2.Cc1cccc2c1C(N)C(C)OC2.

What is the InChIKey of 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine?

The InChIKey is JAWVAQMUHREAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H15NO.C10H12ClNO.C10H13NO/c1-7-3-4-9-6-13-8(2)11(12)10(9)5-7;1-7-4-3-5-9-6-13-8(2)11(12)10(7)9;1-2-10-11(12)9-6-4-3-5-8(9)7-13-10;1-6-10(12)9-7(5-13-6)3-2-4-8(9)11;1-7-10(11)9-5-3-2-4-8(9)6-12-7/h2*3-5,8,11H,6,12H2,1-2H3;3-6,10-11H,2,7,12H2,1H3;2-4,6,10H,5,12H2,1H3;2-5,7,10H,6,11H2,1H3.

What are the key properties of 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine?

5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 892.63 g/mol, XLogP of 9.69, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 158863107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).