N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide

C14H19NO2 — CID 43162274

IUPACN-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)9-13(17)11-5-7-12(8-6-11)15(4)10-16/h5-8,10H,9H2,1-4H3
InChIKeyXLSDQKDIBXJPHU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.90
Rot. Bonds4

About N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide

N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide (PubChem CID 43162274) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide
PubChem CID43162274
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)9-13(17)11-5-7-12(8-6-11)15(4)10-16/h5-8,10H,9H2,1-4H3
InChIKeyXLSDQKDIBXJPHU-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide?
The IUPAC name of N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide (CID 43162274) is N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide?
The canonical SMILES for N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide is CN(C=O)c1ccc(C(=O)CC(C)(C)C)cc1.
What is the InChIKey of N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide?
The InChIKey is XLSDQKDIBXJPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)9-13(17)11-5-7-12(8-6-11)15(4)10-16/h5-8,10H,9H2,1-4H3.
What are the key properties of N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide?
N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide has a molecular weight of 233.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-dimethylbutanoyl)phenyl]-N-methylformamide is sourced from PubChem (CID 43162274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).