1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene

C14H21BrO — CID 63543807

IUPAC1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
SMILESCCC(C)(C)C(Br)Cc1ccc(OC)cc1
InChIInChI=1S/C14H21BrO/c1-5-14(2,3)13(15)10-11-6-8-12(16-4)9-7-11/h6-9,13H,5,10H2,1-4H3
InChIKeyFNKIHFYUYDAESO-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.44
Rot. Bonds5

About 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene

1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene (PubChem CID 63543807) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
PubChem CID63543807
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
SMILESCCC(C)(C)C(Br)Cc1ccc(OC)cc1
InChIInChI=1S/C14H21BrO/c1-5-14(2,3)13(15)10-11-6-8-12(16-4)9-7-11/h6-9,13H,5,10H2,1-4H3
InChIKeyFNKIHFYUYDAESO-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.44
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-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
CID 63834726
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
2-bromo-4-(4-methoxyphenyl)-3-methylbutanal
CID 87581235
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
1-(2,2-dimethylbutoxy)-4-methoxybenzene
CID 70980088

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene?
The IUPAC name of 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene (CID 63543807) is 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene is CCC(C)(C)C(Br)Cc1ccc(OC)cc1.
What is the InChIKey of 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene?
The InChIKey is FNKIHFYUYDAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-5-14(2,3)13(15)10-11-6-8-12(16-4)9-7-11/h6-9,13H,5,10H2,1-4H3.
What are the key properties of 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene?
1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene has a molecular weight of 285.23 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene is sourced from PubChem (CID 63543807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).