4-(2-bromoethyl)-1-methyl-2-pentylbenzene

C14H21Br — CID 23435940

IUPAC4-(2-bromoethyl)-1-methyl-2-pentylbenzene
SMILESCCCCCc1cc(CCBr)ccc1C
InChIInChI=1S/C14H21Br/c1-3-4-5-6-14-11-13(9-10-15)8-7-12(14)2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyUVSJJBBQENREOU-UHFFFAOYSA-N
MW269.23 g/mol
LogP4.67
Rot. Bonds6

About 4-(2-bromoethyl)-1-methyl-2-pentylbenzene

4-(2-bromoethyl)-1-methyl-2-pentylbenzene (PubChem CID 23435940) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-methyl-2-pentylbenzene.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-methyl-2-pentylbenzene
PubChem CID23435940
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name4-(2-bromoethyl)-1-methyl-2-pentylbenzene
SMILESCCCCCc1cc(CCBr)ccc1C
InChIInChI=1S/C14H21Br/c1-3-4-5-6-14-11-13(9-10-15)8-7-12(14)2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyUVSJJBBQENREOU-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
1,2-dimethyl-4-octylbenzene
CID 14044616
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
2-(3-butyl-4-methylphenyl)-N-ethyl-N-methylethanamine
CID 170050351
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-methyl-2-pentylbenzene?
The IUPAC name of 4-(2-bromoethyl)-1-methyl-2-pentylbenzene (CID 23435940) is 4-(2-bromoethyl)-1-methyl-2-pentylbenzene.
What is the SMILES notation for 4-(2-bromoethyl)-1-methyl-2-pentylbenzene?
The canonical SMILES for 4-(2-bromoethyl)-1-methyl-2-pentylbenzene is CCCCCc1cc(CCBr)ccc1C.
What is the InChIKey of 4-(2-bromoethyl)-1-methyl-2-pentylbenzene?
The InChIKey is UVSJJBBQENREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-3-4-5-6-14-11-13(9-10-15)8-7-12(14)2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-methyl-2-pentylbenzene?
4-(2-bromoethyl)-1-methyl-2-pentylbenzene has a molecular weight of 269.23 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-methyl-2-pentylbenzene is sourced from PubChem (CID 23435940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).