1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene

C12H17BrO — CID 134571150

IUPAC1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(C)OCCCBr)cc1
InChIInChI=1S/C12H17BrO/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h4-7,11H,3,8-9H2,1-2H3
InChIKeyINXKSBKIWWDHMC-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.86
Rot. Bonds5

About 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene

1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene (PubChem CID 134571150) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene
PubChem CID134571150
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(C)OCCCBr)cc1
InChIInChI=1S/C12H17BrO/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h4-7,11H,3,8-9H2,1-2H3
InChIKeyINXKSBKIWWDHMC-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.86
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'}

Analyze 1-[1-(3-bromopropoxy)ethyl]-4-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-[(1R)-1-ethoxyethyl]-4-methylbenzene
CID 11130348
1-(2-bromoethoxy)ethylbenzene
CID 24688557
2-amino-2-(4-methylphenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 120666814
1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone
CID 67916649
(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
CID 97180239
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 71492886

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene?
The IUPAC name of 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene (CID 134571150) is 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene is Cc1ccc(C(C)OCCCBr)cc1.
What is the InChIKey of 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene?
The InChIKey is INXKSBKIWWDHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene?
1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene is sourced from PubChem (CID 134571150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).