2-benzyl-1-iodo-3-methylbenzene

C14H13I — CID 91202861

IUPAC2-benzyl-1-iodo-3-methylbenzene
SMILESCc1cccc(I)c1Cc1ccccc1
InChIInChI=1S/C14H13I/c1-11-6-5-9-14(15)13(11)10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyBBWMYDPBOKMXJI-UHFFFAOYSA-N
MW308.16 g/mol
LogP4.19
Rot. Bonds2

About 2-benzyl-1-iodo-3-methylbenzene

2-benzyl-1-iodo-3-methylbenzene (PubChem CID 91202861) has the molecular formula C14H13I and a molecular weight of 308.16 g/mol. Its IUPAC name is 2-benzyl-1-iodo-3-methylbenzene.

Molecular Properties

Compound Name2-benzyl-1-iodo-3-methylbenzene
PubChem CID91202861
Molecular FormulaC14H13I
Molecular Weight308.16 g/mol
Exact Mass308.01
IUPAC Name2-benzyl-1-iodo-3-methylbenzene
SMILESCc1cccc(I)c1Cc1ccccc1
InChIInChI=1S/C14H13I/c1-11-6-5-9-14(15)13(11)10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyBBWMYDPBOKMXJI-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-3-methylphenyl)phosphane
CID 54016986
2-benzyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
CID 173430654
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
2-[(4-fluorophenyl)methyl]-1,3-dimethylbenzene
CID 158519534
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid
CID 154521014
benzylbenzene;ethane;methanamine
CID 54117827
benzylbenzene;methoxymethane
CID 161110966
1-iodo-2,3-dimethylbenzene;1,2-xylene
CID 175003744
3,4-dibenzyl-2-methylfuran
CID 90990620
phenyl(113C)methylbenzene
CID 11194569

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-iodo-3-methylbenzene?
The IUPAC name of 2-benzyl-1-iodo-3-methylbenzene (CID 91202861) is 2-benzyl-1-iodo-3-methylbenzene.
What is the SMILES notation for 2-benzyl-1-iodo-3-methylbenzene?
The canonical SMILES for 2-benzyl-1-iodo-3-methylbenzene is Cc1cccc(I)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-iodo-3-methylbenzene?
The InChIKey is BBWMYDPBOKMXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I/c1-11-6-5-9-14(15)13(11)10-12-7-3-2-4-8-12/h2-9H,10H2,1H3.
What are the key properties of 2-benzyl-1-iodo-3-methylbenzene?
2-benzyl-1-iodo-3-methylbenzene has a molecular weight of 308.16 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-iodo-3-methylbenzene is sourced from PubChem (CID 91202861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).