4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide

C13H18BrNO3 — CID 102851731

IUPAC4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3/c1-9(13(17-2)18-3)15-12(16)11-6-4-10(8-14)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)
InChIKeyWOHOGLMGSJGDLU-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.32
Rot. Bonds6

About 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide

4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide (PubChem CID 102851731) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide
PubChem CID102851731
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3/c1-9(13(17-2)18-3)15-12(16)11-6-4-10(8-14)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)
InChIKeyWOHOGLMGSJGDLU-UHFFFAOYSA-N
XLogP2.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-(4-methoxybutan-2-yl)benzamide
CID 102851748
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
4-(bromomethyl)-N-[1-(4-bromophenyl)ethyl]benzamide
CID 102850891
4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
4-(bromomethyl)-N-[(2R)-2-hydroxypropyl]benzamide
CID 15608280
4-(bromomethyl)-N-[(1R)-1-cycloheptylethyl]benzamide
CID 102851926
4-(bromomethyl)-N-(1-thiophen-3-ylethyl)benzamide
CID 102851621
4-(bromomethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 102851500
4-(bromomethyl)-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 102851910
4-(bromomethyl)-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 102851079
4-(bromomethyl)-N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 113241873
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide (CID 102851731) is 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide is COC(OC)C(C)NC(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide?
The InChIKey is WOHOGLMGSJGDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(13(17-2)18-3)15-12(16)11-6-4-10(8-14)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide?
4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide has a molecular weight of 316.20 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(1,1-dimethoxypropan-2-yl)benzamide is sourced from PubChem (CID 102851731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).