2-(3-bromopropoxy)-1,3,4-trimethylbenzene

C12H17BrO — CID 43345569

IUPAC2-(3-bromopropoxy)-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCCCBr)c1C
InChIInChI=1S/C12H17BrO/c1-9-5-6-10(2)12(11(9)3)14-8-4-7-13/h5-6H,4,7-8H2,1-3H3
InChIKeyPQVLQFXHCNHLNZ-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.78
Rot. Bonds4

About 2-(3-bromopropoxy)-1,3,4-trimethylbenzene

2-(3-bromopropoxy)-1,3,4-trimethylbenzene (PubChem CID 43345569) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-1,3,4-trimethylbenzene
PubChem CID43345569
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name2-(3-bromopropoxy)-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCCCBr)c1C
InChIInChI=1S/C12H17BrO/c1-9-5-6-10(2)12(11(9)3)14-8-4-7-13/h5-6H,4,7-8H2,1-3H3
InChIKeyPQVLQFXHCNHLNZ-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.78
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

2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene
CID 125465436
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
CID 125464384
2-(3-azidopropoxy)-1,3,4-trimethylbenzene
CID 61396646
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
CID 2262500
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
2-(fluoromethoxy)-1,3,4-trimethylbenzene
CID 89340105
N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
CID 2866081
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
2,2-dimethyl-6-(2,3,6-trimethylphenoxy)hexan-1-amine
CID 106708623

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-1,3,4-trimethylbenzene?
The IUPAC name of 2-(3-bromopropoxy)-1,3,4-trimethylbenzene (CID 43345569) is 2-(3-bromopropoxy)-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-(3-bromopropoxy)-1,3,4-trimethylbenzene?
The canonical SMILES for 2-(3-bromopropoxy)-1,3,4-trimethylbenzene is Cc1ccc(C)c(OCCCBr)c1C.
What is the InChIKey of 2-(3-bromopropoxy)-1,3,4-trimethylbenzene?
The InChIKey is PQVLQFXHCNHLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9-5-6-10(2)12(11(9)3)14-8-4-7-13/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 2-(3-bromopropoxy)-1,3,4-trimethylbenzene?
2-(3-bromopropoxy)-1,3,4-trimethylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-1,3,4-trimethylbenzene is sourced from PubChem (CID 43345569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).