2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene

C14H21BrO — CID 107723972

IUPAC2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
SMILESCc1cc(OCCCC(C)C)cc(C)c1Br
InChIInChI=1S/C14H21BrO/c1-10(2)6-5-7-16-13-8-11(3)14(15)12(4)9-13/h8-10H,5-7H2,1-4H3
InChIKeyXVXNJSHEOOTDGS-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.88
Rot. Bonds5

About 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene

2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene (PubChem CID 107723972) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene.

Molecular Properties

Compound Name2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
PubChem CID107723972
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
SMILESCc1cc(OCCCC(C)C)cc(C)c1Br
InChIInChI=1S/C14H21BrO/c1-10(2)6-5-7-16-13-8-11(3)14(15)12(4)9-13/h8-10H,5-7H2,1-4H3
InChIKeyXVXNJSHEOOTDGS-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
CID 129387597
2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065
[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
CID 102814559
[2-methyl-4-(4-methylpentoxy)phenyl]methanamine
CID 81279223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene?
The IUPAC name of 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene (CID 107723972) is 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene.
What is the SMILES notation for 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene?
The canonical SMILES for 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene is Cc1cc(OCCCC(C)C)cc(C)c1Br.
What is the InChIKey of 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene?
The InChIKey is XVXNJSHEOOTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-10(2)6-5-7-16-13-8-11(3)14(15)12(4)9-13/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene?
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene has a molecular weight of 285.22 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene is sourced from PubChem (CID 107723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).