butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene

C23H28ClN — CID 145266681

IUPACbutan-2-ylbenzene;2-chloro-6-methylpyridine;toluene
SMILESCCC(C)c1ccccc1.Cc1cccc(Cl)n1.Cc1ccccc1
InChIInChI=1S/C10H14.C7H8.C6H6ClN/c1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7;1-5-3-2-4-6(7)8-5/h4-9H,3H2,1-2H3;2-6H,1H3;2-4H,1H3
InChIKeyUYHSAPOXJDDSDQ-UHFFFAOYSA-N
MW353.94 g/mol
LogP7.24
Rot. Bonds2

About butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene

butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene (PubChem CID 145266681) has the molecular formula C23H28ClN and a molecular weight of 353.94 g/mol. Its IUPAC name is butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-chloro-6-methylpyridine;toluene
PubChem CID145266681
Molecular FormulaC23H28ClN
Molecular Weight353.94 g/mol
Exact Mass353.19
IUPAC Namebutan-2-ylbenzene;2-chloro-6-methylpyridine;toluene
SMILESCCC(C)c1ccccc1.Cc1cccc(Cl)n1.Cc1ccccc1
InChIInChI=1S/C10H14.C7H8.C6H6ClN/c1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7;1-5-3-2-4-6(7)8-5/h4-9H,3H2,1-2H3;2-6H,1H3;2-4H,1H3
InChIKeyUYHSAPOXJDDSDQ-UHFFFAOYSA-N
XLogP7.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.94
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene?
The IUPAC name of butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene (CID 145266681) is butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene.
What is the SMILES notation for butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene?
The canonical SMILES for butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene is CCC(C)c1ccccc1.Cc1cccc(Cl)n1.Cc1ccccc1.
What is the InChIKey of butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene?
The InChIKey is UYHSAPOXJDDSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H8.C6H6ClN/c1-3-9(2)10-7-5-4-6-8-10;1-7-5-3-2-4-6-7;1-5-3-2-4-6(7)8-5/h4-9H,3H2,1-2H3;2-6H,1H3;2-4H,1H3.
What are the key properties of butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene?
butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene has a molecular weight of 353.94 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-chloro-6-methylpyridine;toluene is sourced from PubChem (CID 145266681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).