4-butoxy-N-methylbenzamide

C12H17NO2 — CID 2232178

IUPAC4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)NC)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeySBUJBELTCWLWPU-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.23
Rot. Bonds5

About 4-butoxy-N-methylbenzamide

4-butoxy-N-methylbenzamide (PubChem CID 2232178) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-butoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-methylbenzamide
PubChem CID2232178
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)NC)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeySBUJBELTCWLWPU-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-methylbenzamide?
The IUPAC name of 4-butoxy-N-methylbenzamide (CID 2232178) is 4-butoxy-N-methylbenzamide.
What is the SMILES notation for 4-butoxy-N-methylbenzamide?
The canonical SMILES for 4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-butoxy-N-methylbenzamide?
The InChIKey is SBUJBELTCWLWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of 4-butoxy-N-methylbenzamide?
4-butoxy-N-methylbenzamide has a molecular weight of 207.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-methylbenzamide is sourced from PubChem (CID 2232178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).