2-methylaniline;1,3-xylene;1,4-xylene

C23H29N — CID 159970542

IUPAC2-methylaniline;1,3-xylene;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1N
InChIInChI=1S/2C8H10.C7H9N/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-4-2-3-5-7(6)8/h2*3-6H,1-2H3;2-5H,8H2,1H3
InChIKeyOEMKBASEIYKZFK-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.18
Rot. Bonds

About 2-methylaniline;1,3-xylene;1,4-xylene

2-methylaniline;1,3-xylene;1,4-xylene (PubChem CID 159970542) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-methylaniline;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name2-methylaniline;1,3-xylene;1,4-xylene
PubChem CID159970542
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name2-methylaniline;1,3-xylene;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1N
InChIInChI=1S/2C8H10.C7H9N/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-4-2-3-5-7(6)8/h2*3-6H,1-2H3;2-5H,8H2,1H3
InChIKeyOEMKBASEIYKZFK-UHFFFAOYSA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylaniline;1,3-xylene;1,4-xylene?
The IUPAC name of 2-methylaniline;1,3-xylene;1,4-xylene (CID 159970542) is 2-methylaniline;1,3-xylene;1,4-xylene.
What is the SMILES notation for 2-methylaniline;1,3-xylene;1,4-xylene?
The canonical SMILES for 2-methylaniline;1,3-xylene;1,4-xylene is Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1N.
What is the InChIKey of 2-methylaniline;1,3-xylene;1,4-xylene?
The InChIKey is OEMKBASEIYKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.C7H9N/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-4-2-3-5-7(6)8/h2*3-6H,1-2H3;2-5H,8H2,1H3.
What are the key properties of 2-methylaniline;1,3-xylene;1,4-xylene?
2-methylaniline;1,3-xylene;1,4-xylene has a molecular weight of 319.49 g/mol, XLogP of 6.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylaniline;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159970542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).