1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene

C18H21BrO2 — CID 67580767

IUPAC1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
SMILESCCCC(Oc1ccccc1)Oc1ccc(CCBr)cc1
InChIInChI=1S/C18H21BrO2/c1-2-6-18(20-16-7-4-3-5-8-16)21-17-11-9-15(10-12-17)13-14-19/h3-5,7-12,18H,2,6,13-14H2,1H3
InChIKeyWZNDPZLEUKSQLH-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.21
Rot. Bonds8

About 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene

1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene (PubChem CID 67580767) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
PubChem CID67580767
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
SMILESCCCC(Oc1ccccc1)Oc1ccc(CCBr)cc1
InChIInChI=1S/C18H21BrO2/c1-2-6-18(20-16-7-4-3-5-8-16)21-17-11-9-15(10-12-17)13-14-19/h3-5,7-12,18H,2,6,13-14H2,1H3
InChIKeyWZNDPZLEUKSQLH-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene
CID 67001827
1,3-diethoxypropane;1-phenoxybutoxybenzene
CID 175552729
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
1-phenoxybutyl propanoate
CID 139884705
3-methylhexan-2-yloxybenzene
CID 150585965
1-(3-methylbutan-2-yloxy)-4-propylbenzene
CID 147712786
1-bromopropane;propylbenzene
CID 158382353
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
1-methoxydecoxybenzene
CID 24977925
2-(3,3-diphenoxypropyl)phenol
CID 66865819
6-bromohexan-2-yloxybenzene
CID 150425058
[(3S)-hex-1-en-3-yl]oxybenzene
CID 100974430

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene?
The IUPAC name of 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene (CID 67580767) is 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene?
The canonical SMILES for 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene is CCCC(Oc1ccccc1)Oc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene?
The InChIKey is WZNDPZLEUKSQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-2-6-18(20-16-7-4-3-5-8-16)21-17-11-9-15(10-12-17)13-14-19/h3-5,7-12,18H,2,6,13-14H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene?
1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene has a molecular weight of 349.27 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene is sourced from PubChem (CID 67580767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).