4-[2-(bromomethyl)-3-methylbutoxy]benzamide

C13H18BrNO2 — CID 65011599

IUPAC4-[2-(bromomethyl)-3-methylbutoxy]benzamide
SMILESCC(C)C(CBr)COc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(2)11(7-14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H2,15,16)
InChIKeyXENHWAHGZGJZKS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.83
Rot. Bonds6

About 4-[2-(bromomethyl)-3-methylbutoxy]benzamide

4-[2-(bromomethyl)-3-methylbutoxy]benzamide (PubChem CID 65011599) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbutoxy]benzamide.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbutoxy]benzamide
PubChem CID65011599
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-[2-(bromomethyl)-3-methylbutoxy]benzamide
SMILESCC(C)C(CBr)COc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(2)11(7-14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H2,15,16)
InChIKeyXENHWAHGZGJZKS-UHFFFAOYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)pentoxy]benzamide
CID 65011499
4-(2-sulfanylpropoxy)benzamide
CID 137429548
1-[2-(bromomethyl)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2994766
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
4-(4-ethoxyphenyl)benzamide
CID 163572533
4-[2-(bromomethyl)-2-ethylbutoxy]benzamide
CID 64998999
4-[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 8566212
4-[3-[[(2S)-5-methylhexan-2-yl]amino]-3-oxopropoxy]benzamide
CID 95972620
4-(2-oxoethoxy)benzamide
CID 54336602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]benzamide?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbutoxy]benzamide (CID 65011599) is 4-[2-(bromomethyl)-3-methylbutoxy]benzamide.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbutoxy]benzamide?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbutoxy]benzamide is CC(C)C(CBr)COc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbutoxy]benzamide?
The InChIKey is XENHWAHGZGJZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)11(7-14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H2,15,16).
What are the key properties of 4-[2-(bromomethyl)-3-methylbutoxy]benzamide?
4-[2-(bromomethyl)-3-methylbutoxy]benzamide has a molecular weight of 300.20 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbutoxy]benzamide is sourced from PubChem (CID 65011599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).