1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene

C17H18Br2O — CID 63474244

IUPAC1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
SMILESBrCC(OCCCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H18Br2O/c18-13-17(15-10-4-5-11-16(15)19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2
InChIKeyMYVOUSFQARYCGX-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.53
Rot. Bonds7

About 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene

1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene (PubChem CID 63474244) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
PubChem CID63474244
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
SMILESBrCC(OCCCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H18Br2O/c18-13-17(15-10-4-5-11-16(15)19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2
InChIKeyMYVOUSFQARYCGX-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.53
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-(2-bromophenyl)-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 62109237
1-bromo-2-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62106912
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
CID 62112360
1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
CID 114773863
2-(2-bromophenyl)-2-phenylmethoxyethanamine
CID 55022401
3-benzhydryloxypropylbenzene
CID 11255103
1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
CID 123131823
2-(2-bromophenyl)-2-heptoxyethanamine
CID 63459548
2-(2-bromophenyl)-N-methyl-2-(4-methylpentoxy)ethanamine
CID 55036243
[2-bromo-1-(2-bromoethoxy)ethyl]benzene
CID 13011074
1-bromo-2-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774524

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene?
The IUPAC name of 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene (CID 63474244) is 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene is BrCC(OCCCc1ccccc1)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene?
The InChIKey is MYVOUSFQARYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c18-13-17(15-10-4-5-11-16(15)19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2.
What are the key properties of 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene?
1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene has a molecular weight of 398.14 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene is sourced from PubChem (CID 63474244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).