1-(bromomethyl)-2-pentylbenzene

C12H17Br — CID 19779718

IUPAC1-(bromomethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1CBr
InChIInChI=1S/C12H17Br/c1-2-3-4-7-11-8-5-6-9-12(11)10-13/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyQQIVJZHMIUFBOX-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.31
Rot. Bonds5

About 1-(bromomethyl)-2-pentylbenzene

1-(bromomethyl)-2-pentylbenzene (PubChem CID 19779718) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(bromomethyl)-2-pentylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-pentylbenzene
PubChem CID19779718
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(bromomethyl)-2-pentylbenzene
SMILESCCCCCc1ccccc1CBr
InChIInChI=1S/C12H17Br/c1-2-3-4-7-11-8-5-6-9-12(11)10-13/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyQQIVJZHMIUFBOX-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.31
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

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-(8-bromooctyl)-2-butylbenzene
CID 18786581
1-ethyl-2-henicosylbenzene
CID 141174443
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
CID 159940559
CID 159940559
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,2-didecylbenzene;phosphonous acid
CID 70526437

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-pentylbenzene?
The IUPAC name of 1-(bromomethyl)-2-pentylbenzene (CID 19779718) is 1-(bromomethyl)-2-pentylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-pentylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-pentylbenzene is CCCCCc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-pentylbenzene?
The InChIKey is QQIVJZHMIUFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-2-3-4-7-11-8-5-6-9-12(11)10-13/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 1-(bromomethyl)-2-pentylbenzene?
1-(bromomethyl)-2-pentylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-pentylbenzene is sourced from PubChem (CID 19779718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).