1-(4-bromobutoxy)-4-butylbenzene

C14H21BrO — CID 67807255

IUPAC1-(4-bromobutoxy)-4-butylbenzene
SMILESCCCCc1ccc(OCCCCBr)cc1
InChIInChI=1S/C14H21BrO/c1-2-3-6-13-7-9-14(10-8-13)16-12-5-4-11-15/h7-10H,2-6,11-12H2,1H3
InChIKeyXUXTYMRIRSWKQT-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.58
Rot. Bonds8

About 1-(4-bromobutoxy)-4-butylbenzene

1-(4-bromobutoxy)-4-butylbenzene (PubChem CID 67807255) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-4-butylbenzene.

Molecular Properties

Compound Name1-(4-bromobutoxy)-4-butylbenzene
PubChem CID67807255
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(4-bromobutoxy)-4-butylbenzene
SMILESCCCCc1ccc(OCCCCBr)cc1
InChIInChI=1S/C14H21BrO/c1-2-3-6-13-7-9-14(10-8-13)16-12-5-4-11-15/h7-10H,2-6,11-12H2,1H3
InChIKeyXUXTYMRIRSWKQT-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.58
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

1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-hexoxy-4-pentylbenzene
CID 54277450
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
1-nonoxy-4-propylbenzene
CID 118632119
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)-4-butylbenzene?
The IUPAC name of 1-(4-bromobutoxy)-4-butylbenzene (CID 67807255) is 1-(4-bromobutoxy)-4-butylbenzene.
What is the SMILES notation for 1-(4-bromobutoxy)-4-butylbenzene?
The canonical SMILES for 1-(4-bromobutoxy)-4-butylbenzene is CCCCc1ccc(OCCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutoxy)-4-butylbenzene?
The InChIKey is XUXTYMRIRSWKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-2-3-6-13-7-9-14(10-8-13)16-12-5-4-11-15/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 1-(4-bromobutoxy)-4-butylbenzene?
1-(4-bromobutoxy)-4-butylbenzene has a molecular weight of 285.23 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-4-butylbenzene is sourced from PubChem (CID 67807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).