1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene

C13H19BrO — CID 79418534

IUPAC1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
SMILESCOCCCC(CBr)c1ccccc1C
InChIInChI=1S/C13H19BrO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3
InChIKeyMDGNGIJDGWSKKA-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.90
Rot. Bonds6

About 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene

1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene (PubChem CID 79418534) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
PubChem CID79418534
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
SMILESCOCCCC(CBr)c1ccccc1C
InChIInChI=1S/C13H19BrO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3
InChIKeyMDGNGIJDGWSKKA-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.90
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'}

Analyze 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
CID 104650718
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606
1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene
CID 104650740
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415412
1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
CID 79418449
3-[3-methoxypropyl(methyl)amino]-1-(2-methylphenyl)propan-1-ol
CID 63010100
N'-(2-methoxyethyl)-N'-(3-methoxypropyl)-1-(2-methylphenyl)propane-1,3-diamine
CID 62628932
2-[4-bromo-3-(2-methylphenyl)butyl]thiophene
CID 79418362
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene (CID 79418534) is 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene is COCCCC(CBr)c1ccccc1C.
What is the InChIKey of 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene?
The InChIKey is MDGNGIJDGWSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3.
What are the key properties of 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene?
1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene has a molecular weight of 271.20 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene is sourced from PubChem (CID 79418534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).