1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene

C15H22Br2O — CID 79455743

IUPAC1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
SMILESCCOCCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C15H22Br2O/c1-3-18-9-5-8-15(11-16,12-17)14-7-4-6-13(2)10-14/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3
InChIKeyXOTAYGRDGIBMJU-UHFFFAOYSA-N
MW378.15 g/mol
LogP4.84
Rot. Bonds8

About 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene

1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene (PubChem CID 79455743) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
PubChem CID79455743
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
SMILESCCOCCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C15H22Br2O/c1-3-18-9-5-8-15(11-16,12-17)14-7-4-6-13(2)10-14/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3
InChIKeyXOTAYGRDGIBMJU-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 54.84
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

1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455690
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
CID 106507309
5-ethoxy-2-ethyl-2-phenylpentan-1-amine
CID 65180695
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]oxane
CID 79456065
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene (CID 79455743) is 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene is CCOCCCC(CBr)(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene?
The InChIKey is XOTAYGRDGIBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-3-18-9-5-8-15(11-16,12-17)14-7-4-6-13(2)10-14/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene?
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene has a molecular weight of 378.15 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79455743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).