1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene

C15H23BrO2 — CID 103415429

IUPAC1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
SMILESCOCCOCCCC(CBr)c1cccc(C)c1
InChIInChI=1S/C15H23BrO2/c1-13-5-3-6-14(11-13)15(12-16)7-4-8-18-10-9-17-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyNMOGOPBENNWHRQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.92
Rot. Bonds9

About 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene

1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene (PubChem CID 103415429) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
PubChem CID103415429
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
SMILESCOCCOCCCC(CBr)c1cccc(C)c1
InChIInChI=1S/C15H23BrO2/c1-13-5-3-6-14(11-13)15(12-16)7-4-8-18-10-9-17-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyNMOGOPBENNWHRQ-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415412
N-ethyl-5-(2-methoxyethoxy)-2-(3-methylphenyl)pentan-1-amine
CID 103412573
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
N-ethyl-4-(2-methoxyethoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416737
1-methoxy-2-(2-methoxyethoxy)ethane;1,3-xylene
CID 69199580
N-[4-(2-methoxyethoxy)-2-(3-methylphenyl)butyl]cyclopropanamine
CID 79417115
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
3-(2-methoxyethoxy)-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43770898
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
2-(3-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412633
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500337

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene (CID 103415429) is 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene is COCCOCCCC(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene?
The InChIKey is NMOGOPBENNWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-13-5-3-6-14(11-13)15(12-16)7-4-8-18-10-9-17-2/h3,5-6,11,15H,4,7-10,12H2,1-2H3.
What are the key properties of 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene?
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene has a molecular weight of 315.25 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene is sourced from PubChem (CID 103415429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).