2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene

C50H67N3OS — CID 157286856

IUPAC2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene
SMILESC.C.C.COc1ccc(C)cc1C.Cc1ccc(C)c(N)c1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cc(C)sc2c1
InChIInChI=1S/2C10H11N.C10H10S.C9H12O.C8H11N.3CH4/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-4-5-9(10-3)8(2)6-7;1-6-3-4-7(2)8(9)5-6;;;/h2*3-6,11H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5H,9H2,1-2H3;3*1H4
InChIKeyBAIIESXIVDKKDW-UHFFFAOYSA-N
MW758.17 g/mol
LogP15.19
Rot. Bonds1

About 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene

2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene (PubChem CID 157286856) has the molecular formula C50H67N3OS and a molecular weight of 758.17 g/mol. Its IUPAC name is 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound Name2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene
PubChem CID157286856
Molecular FormulaC50H67N3OS
Molecular Weight758.17 g/mol
Exact Mass757.50
IUPAC Name2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene
SMILESC.C.C.COc1ccc(C)cc1C.Cc1ccc(C)c(N)c1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cc(C)sc2c1
InChIInChI=1S/2C10H11N.C10H10S.C9H12O.C8H11N.3CH4/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-4-5-9(10-3)8(2)6-7;1-6-3-4-7(2)8(9)5-6;;;/h2*3-6,11H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5H,9H2,1-2H3;3*1H4
InChIKeyBAIIESXIVDKKDW-UHFFFAOYSA-N
XLogP15.19
TPSA66.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.17
LogP ≤ 515.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene?
The IUPAC name of 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene (CID 157286856) is 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene?
The canonical SMILES for 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene is C.C.C.COc1ccc(C)cc1C.Cc1ccc(C)c(N)c1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cc(C)sc2c1.
What is the InChIKey of 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene?
The InChIKey is BAIIESXIVDKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11N.C10H10S.C9H12O.C8H11N.3CH4/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-4-5-9(10-3)8(2)6-7;1-6-3-4-7(2)8(9)5-6;;;/h2*3-6,11H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5H,9H2,1-2H3;3*1H4.
What are the key properties of 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene?
2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene has a molecular weight of 758.17 g/mol, XLogP of 15.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylaniline;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;methane;1-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 157286856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).