2-bromo-1-ethoxy-4-pentylbenzene

C13H19BrO — CID 171368096

IUPAC2-bromo-1-ethoxy-4-pentylbenzene
SMILESCCCCCc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H19BrO/c1-3-5-6-7-11-8-9-13(15-4-2)12(14)10-11/h8-10H,3-7H2,1-2H3
InChIKeyVIIWVPFBZIKEGD-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.58
Rot. Bonds6

About 2-bromo-1-ethoxy-4-pentylbenzene

2-bromo-1-ethoxy-4-pentylbenzene (PubChem CID 171368096) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-bromo-1-ethoxy-4-pentylbenzene.

Molecular Properties

Compound Name2-bromo-1-ethoxy-4-pentylbenzene
PubChem CID171368096
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name2-bromo-1-ethoxy-4-pentylbenzene
SMILESCCCCCc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H19BrO/c1-3-5-6-7-11-8-9-13(15-4-2)12(14)10-11/h8-10H,3-7H2,1-2H3
InChIKeyVIIWVPFBZIKEGD-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
5-(3-bromo-4-ethoxyphenyl)-N-propylpentan-1-amine
CID 104662920
1-(3-bromo-4-ethoxyphenyl)heptan-4-amine
CID 83926181
5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
N-[5-(3-bromo-4-ethoxyphenyl)pentyl]cyclopropanamine
CID 104662908
1,2-dibromo-4-hexylbenzene
CID 54422362
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
2-bromo-4-butyl-1-chlorobenzene
CID 50997862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethoxy-4-pentylbenzene?
The IUPAC name of 2-bromo-1-ethoxy-4-pentylbenzene (CID 171368096) is 2-bromo-1-ethoxy-4-pentylbenzene.
What is the SMILES notation for 2-bromo-1-ethoxy-4-pentylbenzene?
The canonical SMILES for 2-bromo-1-ethoxy-4-pentylbenzene is CCCCCc1ccc(OCC)c(Br)c1.
What is the InChIKey of 2-bromo-1-ethoxy-4-pentylbenzene?
The InChIKey is VIIWVPFBZIKEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-5-6-7-11-8-9-13(15-4-2)12(14)10-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-ethoxy-4-pentylbenzene?
2-bromo-1-ethoxy-4-pentylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethoxy-4-pentylbenzene is sourced from PubChem (CID 171368096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).