ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene

C22H33NO — CID 142187449

IUPACethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene
SMILESCC.CCCC(c1ccccc1C)N(C)C=O.Cc1ccccc1
InChIInChI=1S/C13H19NO.C7H8.C2H6/c1-4-7-13(14(3)10-15)12-9-6-5-8-11(12)2;1-7-5-3-2-4-6-7;1-2/h5-6,8-10,13H,4,7H2,1-3H3;2-6H,1H3;1-2H3
InChIKeyYWOBLIXLRRUTDC-UHFFFAOYSA-N
MW327.51 g/mol
LogP5.95
Rot. Bonds5

About ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene

ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene (PubChem CID 142187449) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene.

Molecular Properties

Compound Nameethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene
PubChem CID142187449
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Nameethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene
SMILESCC.CCCC(c1ccccc1C)N(C)C=O.Cc1ccccc1
InChIInChI=1S/C13H19NO.C7H8.C2H6/c1-4-7-13(14(3)10-15)12-9-6-5-8-11(12)2;1-7-5-3-2-4-6-7;1-2/h5-6,8-10,13H,4,7H2,1-3H3;2-6H,1H3;1-2H3
InChIKeyYWOBLIXLRRUTDC-UHFFFAOYSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene?
The IUPAC name of ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene (CID 142187449) is ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene.
What is the SMILES notation for ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene?
The canonical SMILES for ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene is CC.CCCC(c1ccccc1C)N(C)C=O.Cc1ccccc1.
What is the InChIKey of ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene?
The InChIKey is YWOBLIXLRRUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C7H8.C2H6/c1-4-7-13(14(3)10-15)12-9-6-5-8-11(12)2;1-7-5-3-2-4-6-7;1-2/h5-6,8-10,13H,4,7H2,1-3H3;2-6H,1H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene?
ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene has a molecular weight of 327.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[1-(2-methylphenyl)butyl]formamide;toluene is sourced from PubChem (CID 142187449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).