1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene

C13H18BrClO — CID 154267384

IUPAC1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(OCCCBr)c(C(C)C)cc1Cl
InChIInChI=1S/C13H18BrClO/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-4-5-14/h7-9H,4-6H2,1-3H3
InChIKeySDXWMXJHNLZNID-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.94
Rot. Bonds5

About 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene

1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene (PubChem CID 154267384) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
PubChem CID154267384
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(OCCCBr)c(C(C)C)cc1Cl
InChIInChI=1S/C13H18BrClO/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-4-5-14/h7-9H,4-6H2,1-3H3
InChIKeySDXWMXJHNLZNID-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.94
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-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
CID 158736954
1-[4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2992990
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 63516251
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
CID 63100218
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene (CID 154267384) is 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene is Cc1cc(OCCCBr)c(C(C)C)cc1Cl.
What is the InChIKey of 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene?
The InChIKey is SDXWMXJHNLZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-4-5-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene?
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene has a molecular weight of 305.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 154267384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).