1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene

C17H18BrI — CID 114029495

IUPAC1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
SMILESCCCc1ccc(C(Br)c2cccc(C)c2I)cc1
InChIInChI=1S/C17H18BrI/c1-3-5-13-8-10-14(11-9-13)16(18)15-7-4-6-12(2)17(15)19/h4,6-11,16H,3,5H2,1-2H3
InChIKeyDFXUHHSCQDUFDX-UHFFFAOYSA-N
MW429.14 g/mol
LogP6.04
Rot. Bonds4

About 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene

1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene (PubChem CID 114029495) has the molecular formula C17H18BrI and a molecular weight of 429.14 g/mol. Its IUPAC name is 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
PubChem CID114029495
Molecular FormulaC17H18BrI
Molecular Weight429.14 g/mol
Exact Mass427.96
IUPAC Name1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
SMILESCCCc1ccc(C(Br)c2cccc(C)c2I)cc1
InChIInChI=1S/C17H18BrI/c1-3-5-13-8-10-14(11-9-13)16(18)15-7-4-6-12(2)17(15)19/h4,6-11,16H,3,5H2,1-2H3
InChIKeyDFXUHHSCQDUFDX-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 56.04
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-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene 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-[bromo-(4-butylphenyl)methyl]-2-iodobenzene
CID 63440010
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863055
2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
CID 63440811
1-methyl-2-propan-2-ylbenzene;propylbenzene
CID 177038252
1-[bromo(phenyl)methyl]-2-methylbenzene
CID 12875470
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
2-[bromo-(4-propylphenyl)methyl]-1,4-dichlorobenzene
CID 55198580
1-[bromo-(4-methoxyphenyl)methyl]-4-propylbenzene
CID 63440600

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene?
The IUPAC name of 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene (CID 114029495) is 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene?
The canonical SMILES for 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene is CCCc1ccc(C(Br)c2cccc(C)c2I)cc1.
What is the InChIKey of 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene?
The InChIKey is DFXUHHSCQDUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrI/c1-3-5-13-8-10-14(11-9-13)16(18)15-7-4-6-12(2)17(15)19/h4,6-11,16H,3,5H2,1-2H3.
What are the key properties of 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene?
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene has a molecular weight of 429.14 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene is sourced from PubChem (CID 114029495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).