4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene

C11H14BrCl — CID 131431431

IUPAC4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(CCCBr)cc1CCl
InChIInChI=1S/C11H14BrCl/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyIVELLXFCFOWHOV-UHFFFAOYSA-N
MW261.59 g/mol
LogP4.06
Rot. Bonds4

About 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene

4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene (PubChem CID 131431431) has the molecular formula C11H14BrCl and a molecular weight of 261.59 g/mol. Its IUPAC name is 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
PubChem CID131431431
Molecular FormulaC11H14BrCl
Molecular Weight261.59 g/mol
Exact Mass260.00
IUPAC Name4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(CCCBr)cc1CCl
InChIInChI=1S/C11H14BrCl/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyIVELLXFCFOWHOV-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
4-(3-bromopropyl)-2-methoxy-1-methylbenzene
CID 18626504
4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628653
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-(3-bromopropyl)-2-ethyl-1-iodobenzene
CID 118835842
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
2-(3-bromopropyl)-4-iodo-1-methylbenzene
CID 118825169
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene?
The IUPAC name of 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene (CID 131431431) is 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene.
What is the SMILES notation for 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene?
The canonical SMILES for 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene is Cc1ccc(CCCBr)cc1CCl.
What is the InChIKey of 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene?
The InChIKey is IVELLXFCFOWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl/c1-9-4-5-10(3-2-6-12)7-11(9)8-13/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene?
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene has a molecular weight of 261.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene is sourced from PubChem (CID 131431431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).