1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene

C19H23BrO — CID 63438806

IUPAC1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
SMILESCCC(C)c1ccc(C(Br)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C19H23BrO/c1-4-14(2)16-8-10-17(11-9-16)19(20)13-15-6-5-7-18(12-15)21-3/h5-12,14,19H,4,13H2,1-3H3
InChIKeyIICBIFRNGHNTTF-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.89
Rot. Bonds6

About 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene

1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene (PubChem CID 63438806) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
PubChem CID63438806
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
SMILESCCC(C)c1ccc(C(Br)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C19H23BrO/c1-4-14(2)16-8-10-17(11-9-16)19(20)13-15-6-5-7-18(12-15)21-3/h5-12,14,19H,4,13H2,1-3H3
InChIKeyIICBIFRNGHNTTF-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.89
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-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-(4-butan-2-ylphenyl)-2-(3-methoxyphenyl)ethanone
CID 43337811
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene (CID 63438806) is 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene is CCC(C)c1ccc(C(Br)Cc2cccc(OC)c2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene?
The InChIKey is IICBIFRNGHNTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c1-4-14(2)16-8-10-17(11-9-16)19(20)13-15-6-5-7-18(12-15)21-3/h5-12,14,19H,4,13H2,1-3H3.
What are the key properties of 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene?
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene has a molecular weight of 347.30 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene is sourced from PubChem (CID 63438806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).