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

C15H23BrO — CID 79298454

IUPAC1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene
SMILESCCCOc1ccc(C(C)C(Br)C(C)C)cc1
InChIInChI=1S/C15H23BrO/c1-5-10-17-14-8-6-13(7-9-14)12(4)15(16)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyOULLHUZTAJQEQH-UHFFFAOYSA-N
MW299.25 g/mol
LogP5.00
Rot. Bonds6

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

1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene (PubChem CID 79298454) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene
PubChem CID79298454
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene
SMILESCCCOc1ccc(C(C)C(Br)C(C)C)cc1
InChIInChI=1S/C15H23BrO/c1-5-10-17-14-8-6-13(7-9-14)12(4)15(16)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyOULLHUZTAJQEQH-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 55.00
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

N,2-dimethyl-4-(4-propoxyphenyl)pentan-3-amine
CID 79298179
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682
1-(1-hydroperoxyethyl)-4-propoxybenzene
CID 11241018
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
N,2,3-trimethyl-1-(4-propoxyphenyl)butan-1-amine
CID 115853346
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
1-propoxy-4-[4-(1-propoxyethyl)phenyl]benzene
CID 139694252
1-pentan-3-yl-4-(4-propoxyphenyl)benzene
CID 126760661
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
2-(methylamino)-1-(4-propoxyphenyl)ethanol
CID 62772547

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene?
The IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene (CID 79298454) is 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene.
What is the SMILES notation for 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene?
The canonical SMILES for 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene is CCCOc1ccc(C(C)C(Br)C(C)C)cc1.
What is the InChIKey of 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene?
The InChIKey is OULLHUZTAJQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-5-10-17-14-8-6-13(7-9-14)12(4)15(16)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene?
1-(3-bromo-4-methylpentan-2-yl)-4-propoxybenzene has a molecular weight of 299.25 g/mol, XLogP of 5.00, 6 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)-4-propoxybenzene is sourced from PubChem (CID 79298454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).