1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene

C14H21BrO — CID 79299308

IUPAC1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene
SMILESCCOc1ccccc1C(C)C(Br)C(C)C
InChIInChI=1S/C14H21BrO/c1-5-16-13-9-7-6-8-12(13)11(4)14(15)10(2)3/h6-11,14H,5H2,1-4H3
InChIKeyADHIFWJHMJUPSW-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.61
Rot. Bonds5

About 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene

1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene (PubChem CID 79299308) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene
PubChem CID79299308
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene
SMILESCCOc1ccccc1C(C)C(Br)C(C)C
InChIInChI=1S/C14H21BrO/c1-5-16-13-9-7-6-8-12(13)11(4)14(15)10(2)3/h6-11,14H,5H2,1-4H3
InChIKeyADHIFWJHMJUPSW-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
1-(2-ethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 62802882
1-(2-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 115853740
1-(2-ethoxyphenyl)-3-methylbutan-1-ol
CID 62802877
2-[1-bromo-1-(2-ethoxyphenyl)propan-2-yl]pyridine
CID 66454421
1-(2-ethoxyphenyl)-N,2,3-trimethylbutan-1-amine
CID 115853624
3-(2-ethoxyphenyl)-2-fluorobutanoic acid
CID 81358272
2-chloro-1-(2-ethoxyphenyl)ethanol
CID 83001097
N-[1-(2-ethoxyphenyl)ethyl]-2-fluoroaniline
CID 43194923
2-(2-ethoxyphenyl)-N-propylhexan-3-amine
CID 83050810
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene?
The IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene (CID 79299308) is 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene.
What is the SMILES notation for 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene?
The canonical SMILES for 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene is CCOc1ccccc1C(C)C(Br)C(C)C.
What is the InChIKey of 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene?
The InChIKey is ADHIFWJHMJUPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-5-16-13-9-7-6-8-12(13)11(4)14(15)10(2)3/h6-11,14H,5H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene?
1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene has a molecular weight of 285.23 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpentan-2-yl)-2-ethoxybenzene is sourced from PubChem (CID 79299308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).