[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene

C16H25BrO — CID 106459607

IUPAC[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
SMILESCCC(CBr)(CCOCC(C)C)c1ccccc1
InChIInChI=1S/C16H25BrO/c1-4-16(13-17,10-11-18-12-14(2)3)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3
InChIKeyIPKUFLXHLMPABF-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.79
Rot. Bonds8

About [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene

[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene (PubChem CID 106459607) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene.

Molecular Properties

Compound Name[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
PubChem CID106459607
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
SMILESCCC(CBr)(CCOCC(C)C)c1ccccc1
InChIInChI=1S/C16H25BrO/c1-4-16(13-17,10-11-18-12-14(2)3)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3
InChIKeyIPKUFLXHLMPABF-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-Methoxy-2-methylpropyl)benzene
CID 22336876
1-[4-[(6-Bromohexyl)oxy]butyl]benzene
CID 11012439
(1-Bromo-2-methoxyethyl)benzene
CID 11356350
Benzene, [2-(2-bromoethoxy)ethyl]-
CID 33785144
1-(Bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
4-(Bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
CID 59382369
[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene
CID 14507948
4-Methyl-4-phenyl-tetrahydro-pyran
CID 13495586
[(2S)-3-bromo-2-(tert-butoxy)propyl]benzene
CID 155973043
[(2R)-3-bromo-2-(tert-butoxy)propyl]benzene
CID 155973423
(1-Methoxy-2,2-dimethylhexa-3,4-dien-3-yl)benzene
CID 12596338
Cumyl-methyl ether
CID 22274768

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene?
The IUPAC name of [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene (CID 106459607) is [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene.
What is the SMILES notation for [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene?
The canonical SMILES for [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene is CCC(CBr)(CCOCC(C)C)c1ccccc1.
What is the InChIKey of [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene?
The InChIKey is IPKUFLXHLMPABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-4-16(13-17,10-11-18-12-14(2)3)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene?
[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene has a molecular weight of 313.28 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene is sourced from PubChem (CID 106459607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).