1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene

C12H17BrO — CID 121012634

IUPAC1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC(C)(C)OCc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO/c1-12(2,3)14-9-11-6-4-10(8-13)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyDWGAIHRDZMPMDE-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.90
Rot. Bonds3

About 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene

1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene (PubChem CID 121012634) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene
PubChem CID121012634
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC(C)(C)OCc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO/c1-12(2,3)14-9-11-6-4-10(8-13)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeyDWGAIHRDZMPMDE-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
1,4-Bis(Methoxymethyl)Benzene
CID 81239
Benzyl octyl ether
CID 347508
Isoamyl benzyl ether
CID 31227
Benzene, (1-ethoxyethyl)-
CID 18693
1-(2-Methoxypropan-2-yl)-4-methylbenzene
CID 14121774
4-(2-Methylpropyl)benzyl propyl ether
CID 122553315
1-(Ethoxymethyl)-4-methylbenzene
CID 12727419
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
(Propoxymethyl)benzene
CID 70303
Benzene, ((2-bromoethoxy)methyl)-
CID 73833

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The IUPAC name of 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene (CID 121012634) is 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The canonical SMILES for 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene is CC(C)(C)OCc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The InChIKey is DWGAIHRDZMPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-12(2,3)14-9-11-6-4-10(8-13)5-7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene has a molecular weight of 257.17 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene is sourced from PubChem (CID 121012634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).