1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene

C18H21BrO — CID 65011760

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
SMILESCC(C)C(CBr)COc1ccccc1-c1ccccc1
InChIInChI=1S/C18H21BrO/c1-14(2)16(12-19)13-20-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3
InChIKeyDGKANJNREZLDLT-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.40
Rot. Bonds6

About 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene

1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene (PubChem CID 65011760) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
PubChem CID65011760
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
SMILESCC(C)C(CBr)COc1ccccc1-c1ccccc1
InChIInChI=1S/C18H21BrO/c1-14(2)16(12-19)13-20-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3
InChIKeyDGKANJNREZLDLT-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.40
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

1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
CID 65012453
1-(2,2-difluoroethoxy)-2-phenylbenzene
CID 19593759
1-phenyl-2-(2-propan-2-yloxyethoxy)benzene
CID 71073529
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
1-[(E)-pent-2-enoxy]-2-phenylbenzene
CID 23726702
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
8-[2-(bromomethyl)-3-methylbutoxy]-2-methylquinoline
CID 65012115
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene (CID 65011760) is 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene is CC(C)C(CBr)COc1ccccc1-c1ccccc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene?
The InChIKey is DGKANJNREZLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-14(2)16(12-19)13-20-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h3-11,14,16H,12-13H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene has a molecular weight of 333.27 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene is sourced from PubChem (CID 65011760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).