1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene

C16H17I — CID 163476311

IUPAC1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
SMILESCc1ccccc1Cc1cccc(CI)c1C
InChIInChI=1S/C16H17I/c1-12-6-3-4-7-14(12)10-15-8-5-9-16(11-17)13(15)2/h3-9H,10-11H2,1-2H3
InChIKeyZCIOARXIIBLGLU-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.83
Rot. Bonds3

About 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene

1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene (PubChem CID 163476311) has the molecular formula C16H17I and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
PubChem CID163476311
Molecular FormulaC16H17I
Molecular Weight336.22 g/mol
Exact Mass336.04
IUPAC Name1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
SMILESCc1ccccc1Cc1cccc(CI)c1C
InChIInChI=1S/C16H17I/c1-12-6-3-4-7-14(12)10-15-8-5-9-16(11-17)13(15)2/h3-9H,10-11H2,1-2H3
InChIKeyZCIOARXIIBLGLU-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(iodomethyl)-2-methylbenzene
CID 67628819
1-methyl-8-[(2-methylphenyl)methyl]naphthalene
CID 164971033
2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene
CID 165395720
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206
1-iodo-4-[(2-methylphenyl)methyl]benzene
CID 67085401
zinc 1-(2-iodoethyl)-2-methylbenzene
CID 18402556
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
3-[(2-hydroxy-3-methylphenyl)methyl]-6-[(3-hydroxy-2-methylphenyl)methyl]-2-methylphenol
CID 54300976
N-benzyl-1-phenylmethanamine;1-methyl-2-[(2-methylphenyl)methyl]benzene
CID 70442876
1-ethyl-2,3-dimethylbenzene;1-ethyl-2-methylbenzene
CID 158943282
10-[(2-methylphenyl)methyl]naphtho[1,2-b][1]benzofuran
CID 157274669

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene?
The IUPAC name of 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene (CID 163476311) is 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene.
What is the SMILES notation for 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene?
The canonical SMILES for 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene is Cc1ccccc1Cc1cccc(CI)c1C.
What is the InChIKey of 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene?
The InChIKey is ZCIOARXIIBLGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I/c1-12-6-3-4-7-14(12)10-15-8-5-9-16(11-17)13(15)2/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene?
1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene has a molecular weight of 336.22 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene is sourced from PubChem (CID 163476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).