1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene

C17H19BrO — CID 63536416

IUPAC1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(C)cc2CBr)c1
InChIInChI=1S/C17H19BrO/c1-12-4-5-17(16(9-12)10-18)19-11-15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3
InChIKeySMYPPTRGFNCRQV-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.09
Rot. Bonds4

About 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene

1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene (PubChem CID 63536416) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
PubChem CID63536416
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(C)cc2CBr)c1
InChIInChI=1S/C17H19BrO/c1-12-4-5-17(16(9-12)10-18)19-11-15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3
InChIKeySMYPPTRGFNCRQV-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63325862
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63322567
2-(bromomethyl)-1-[(3,4-dichlorophenyl)methoxy]-4-methylbenzene
CID 63535589
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
CID 103038481
1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63534399
(1S)-1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936431
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
2-(bromomethyl)-4-methyl-1-(phenylmethoxymethoxy)benzene
CID 102939941

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene (CID 63536416) is 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene is Cc1cc(C)cc(COc2ccc(C)cc2CBr)c1.
What is the InChIKey of 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene?
The InChIKey is SMYPPTRGFNCRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-12-4-5-17(16(9-12)10-18)19-11-15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene?
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene has a molecular weight of 319.24 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63536416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).