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

C14H20Br2 — CID 79456306

IUPAC1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
SMILESCCCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C14H20Br2/c1-3-4-8-14(10-15,11-16)13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyYZJXMIKSLDDADB-UHFFFAOYSA-N
MW348.12 g/mol
LogP5.21
Rot. Bonds6

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

1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene (PubChem CID 79456306) has the molecular formula C14H20Br2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
PubChem CID79456306
Molecular FormulaC14H20Br2
Molecular Weight348.12 g/mol
Exact Mass345.99
IUPAC Name1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
SMILESCCCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C14H20Br2/c1-3-4-8-14(10-15,11-16)13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3
InChIKeyYZJXMIKSLDDADB-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.12
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
ethane;pentane;1,3-xylene
CID 142052962
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
2-(3-methylphenyl)-N,2-dipropylpentan-1-amine
CID 63510909

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene (CID 79456306) is 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene is CCCCC(CBr)(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene?
The InChIKey is YZJXMIKSLDDADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2/c1-3-4-8-14(10-15,11-16)13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene?
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene has a molecular weight of 348.12 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79456306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).