1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene

C16H17BrO — CID 55198176

IUPAC1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2C)cc1
InChIInChI=1S/C16H17BrO/c1-11-5-4-6-15(12(11)2)16(17)13-7-9-14(18-3)10-8-13/h4-10,16H,1-3H3
InChIKeyHKPMKEHFWHSNCS-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.80
Rot. Bonds3

About 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene

1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene (PubChem CID 55198176) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
PubChem CID55198176
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Name1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2C)cc1
InChIInChI=1S/C16H17BrO/c1-11-5-4-6-15(12(11)2)16(17)13-7-9-14(18-3)10-8-13/h4-10,16H,1-3H3
InChIKeyHKPMKEHFWHSNCS-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene 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-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
1-[bromo-(4-chlorophenyl)methyl]-2,3-dimethylbenzene
CID 63437033
N-[(2,3-dimethylphenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489235
1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
CID 79217010
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[bromo-(2-ethoxyphenyl)methyl]-4-methoxybenzene
CID 12875474
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63520582
(4-methoxyphenyl)-(2-methylphenyl)methanamine
CID 24688459
5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021319
1-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 115850471
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene (CID 55198176) is 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene is COc1ccc(C(Br)c2cccc(C)c2C)cc1.
What is the InChIKey of 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene?
The InChIKey is HKPMKEHFWHSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c1-11-5-4-6-15(12(11)2)16(17)13-7-9-14(18-3)10-8-13/h4-10,16H,1-3H3.
What are the key properties of 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene?
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene has a molecular weight of 305.22 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene is sourced from PubChem (CID 55198176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).