1-(4-bromobutoxy)-2-methyl-4-propylbenzene

C14H21BrO — CID 22367705

IUPAC1-(4-bromobutoxy)-2-methyl-4-propylbenzene
SMILESCCCc1ccc(OCCCCBr)c(C)c1
InChIInChI=1S/C14H21BrO/c1-3-6-13-7-8-14(12(2)11-13)16-10-5-4-9-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyYXEAMBOYYKKGPE-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.50
Rot. Bonds7

About 1-(4-bromobutoxy)-2-methyl-4-propylbenzene

1-(4-bromobutoxy)-2-methyl-4-propylbenzene (PubChem CID 22367705) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-2-methyl-4-propylbenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-2-methyl-4-propylbenzene
PubChem CID22367705
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(4-bromobutoxy)-2-methyl-4-propylbenzene
SMILESCCCc1ccc(OCCCCBr)c(C)c1
InChIInChI=1S/C14H21BrO/c1-3-6-13-7-8-14(12(2)11-13)16-10-5-4-9-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyYXEAMBOYYKKGPE-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.50
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

ethane;1-methoxy-2-methyl-4-propylbenzene;prop-1-yne
CID 142112207
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
CID 155000329
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
2-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]ethanamine;ethane
CID 145332218
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-2-methyl-4-propylbenzene?
The IUPAC name of 1-(4-bromobutoxy)-2-methyl-4-propylbenzene (CID 22367705) is 1-(4-bromobutoxy)-2-methyl-4-propylbenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-2-methyl-4-propylbenzene?
The canonical SMILES for 1-(4-bromobutoxy)-2-methyl-4-propylbenzene is CCCc1ccc(OCCCCBr)c(C)c1.
What is the InChIKey of 1-(4-bromobutoxy)-2-methyl-4-propylbenzene?
The InChIKey is YXEAMBOYYKKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-3-6-13-7-8-14(12(2)11-13)16-10-5-4-9-15/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(4-bromobutoxy)-2-methyl-4-propylbenzene?
1-(4-bromobutoxy)-2-methyl-4-propylbenzene has a molecular weight of 285.23 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-2-methyl-4-propylbenzene is sourced from PubChem (CID 22367705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).