1-(bromomethyl)-3-methyl-2-octoxybenzene

C16H25BrO — CID 112614072

IUPAC1-(bromomethyl)-3-methyl-2-octoxybenzene
SMILESCCCCCCCCOc1c(C)cccc1CBr
InChIInChI=1S/C16H25BrO/c1-3-4-5-6-7-8-12-18-16-14(2)10-9-11-15(16)13-17/h9-11H,3-8,12-13H2,1-2H3
InChIKeyAWCMSVPDBLEOJT-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.63
Rot. Bonds9

About 1-(bromomethyl)-3-methyl-2-octoxybenzene

1-(bromomethyl)-3-methyl-2-octoxybenzene (PubChem CID 112614072) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-2-octoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-2-octoxybenzene
PubChem CID112614072
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-(bromomethyl)-3-methyl-2-octoxybenzene
SMILESCCCCCCCCOc1c(C)cccc1CBr
InChIInChI=1S/C16H25BrO/c1-3-4-5-6-7-8-12-18-16-14(2)10-9-11-15(16)13-17/h9-11H,3-8,12-13H2,1-2H3
InChIKeyAWCMSVPDBLEOJT-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
2-decoxy-1,3-dimethylbenzene
CID 83057478
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
CID 114334011
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methyl-2-octoxybenzene?
The IUPAC name of 1-(bromomethyl)-3-methyl-2-octoxybenzene (CID 112614072) is 1-(bromomethyl)-3-methyl-2-octoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-2-octoxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-2-octoxybenzene is CCCCCCCCOc1c(C)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-methyl-2-octoxybenzene?
The InChIKey is AWCMSVPDBLEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-3-4-5-6-7-8-12-18-16-14(2)10-9-11-15(16)13-17/h9-11H,3-8,12-13H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-methyl-2-octoxybenzene?
1-(bromomethyl)-3-methyl-2-octoxybenzene has a molecular weight of 313.28 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methyl-2-octoxybenzene is sourced from PubChem (CID 112614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).