1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene

C14H21BrO2 — CID 13274605

IUPAC1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene
SMILESCOC(OC)(c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H21BrO2/c1-13(2,3)14(16-4,17-5)12-8-6-11(10-15)7-9-12/h6-9H,10H2,1-5H3
InChIKeyPWBIPGXRAIBMDX-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.07
Rot. Bonds4

About 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene

1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene (PubChem CID 13274605) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene
PubChem CID13274605
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene
SMILESCOC(OC)(c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H21BrO2/c1-13(2,3)14(16-4,17-5)12-8-6-11(10-15)7-9-12/h6-9H,10H2,1-5H3
InChIKeyPWBIPGXRAIBMDX-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene (CID 13274605) is 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene is COC(OC)(c1ccc(CBr)cc1)C(C)(C)C.
What is the InChIKey of 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene?
The InChIKey is PWBIPGXRAIBMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-13(2,3)14(16-4,17-5)12-8-6-11(10-15)7-9-12/h6-9H,10H2,1-5H3.
What are the key properties of 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene?
1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene has a molecular weight of 301.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(1,1-dimethoxy-2,2-dimethylpropyl)benzene is sourced from PubChem (CID 13274605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).