1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene

C12H17BrO — CID 83932073

IUPAC1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C)C(C)CBr)cc1
InChIInChI=1S/C12H17BrO/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,9-10H,8H2,1-3H3
InChIKeyZESFYNAGDVPWRV-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.83
Rot. Bonds4

About 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene

1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene (PubChem CID 83932073) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene
PubChem CID83932073
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C)C(C)CBr)cc1
InChIInChI=1S/C12H17BrO/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,9-10H,8H2,1-3H3
InChIKeyZESFYNAGDVPWRV-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.83
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-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
1-(1,1-dimethoxypropan-2-yl)-4-methoxybenzene
CID 13482611
3-(4-methoxyphenyl)butan-2-amine
CID 54524041
(2S,3R)-3-(4-methoxyphenyl)butan-2-ol
CID 13481815
3-(4-methoxyphenyl)butan-2-amine;hydrochloride
CID 170910507
4-(4-bromo-3-methylbutan-2-yl)pyridine
CID 83929850
1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
CID 62112200
1-amino-3-(4-methoxyphenyl)butan-2-ol
CID 82076051
1-[(1R,2S)-1,2-dibromopropyl]-4-methoxybenzene
CID 101388569
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 124824625

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene?
The IUPAC name of 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene (CID 83932073) is 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene.
What is the SMILES notation for 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene?
The canonical SMILES for 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene is COc1ccc(C(C)C(C)CBr)cc1.
What is the InChIKey of 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene?
The InChIKey is ZESFYNAGDVPWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9(8-13)10(2)11-4-6-12(14-3)7-5-11/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene?
1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene has a molecular weight of 257.17 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene is sourced from PubChem (CID 83932073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).