2-butoxy-3-methylbenzamide

C12H17NO2 — CID 3022047

IUPAC2-butoxy-3-methylbenzamide
SMILESCCCCOc1c(C)cccc1C(N)=O
InChIInChI=1S/C12H17NO2/c1-3-4-8-15-11-9(2)6-5-7-10(11)12(13)14/h5-7H,3-4,8H2,1-2H3,(H2,13,14)
InChIKeyYHXWYZCRBYXFQI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.27
Rot. Bonds5

About 2-butoxy-3-methylbenzamide

2-butoxy-3-methylbenzamide (PubChem CID 3022047) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-butoxy-3-methylbenzamide.

Molecular Properties

Compound Name2-butoxy-3-methylbenzamide
PubChem CID3022047
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-butoxy-3-methylbenzamide
SMILESCCCCOc1c(C)cccc1C(N)=O
InChIInChI=1S/C12H17NO2/c1-3-4-8-15-11-9(2)6-5-7-10(11)12(13)14/h5-7H,3-4,8H2,1-2H3,(H2,13,14)
InChIKeyYHXWYZCRBYXFQI-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 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 ≤ 52.27
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 2-butoxy-3-methylbenzamide?
The IUPAC name of 2-butoxy-3-methylbenzamide (CID 3022047) is 2-butoxy-3-methylbenzamide.
What is the SMILES notation for 2-butoxy-3-methylbenzamide?
The canonical SMILES for 2-butoxy-3-methylbenzamide is CCCCOc1c(C)cccc1C(N)=O.
What is the InChIKey of 2-butoxy-3-methylbenzamide?
The InChIKey is YHXWYZCRBYXFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-8-15-11-9(2)6-5-7-10(11)12(13)14/h5-7H,3-4,8H2,1-2H3,(H2,13,14).
What are the key properties of 2-butoxy-3-methylbenzamide?
2-butoxy-3-methylbenzamide has a molecular weight of 207.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-methylbenzamide is sourced from PubChem (CID 3022047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).