1-(1-bromo-2-phenylethyl)-3-propoxybenzene

C17H19BrO — CID 63529881

IUPAC1-(1-bromo-2-phenylethyl)-3-propoxybenzene
SMILESCCCOc1cccc(C(Br)Cc2ccccc2)c1
InChIInChI=1S/C17H19BrO/c1-2-11-19-16-10-6-9-15(13-16)17(18)12-14-7-4-3-5-8-14/h3-10,13,17H,2,11-12H2,1H3
InChIKeyCXOJWQNJDZANBM-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.15
Rot. Bonds6

About 1-(1-bromo-2-phenylethyl)-3-propoxybenzene

1-(1-bromo-2-phenylethyl)-3-propoxybenzene (PubChem CID 63529881) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylethyl)-3-propoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-2-phenylethyl)-3-propoxybenzene
PubChem CID63529881
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(1-bromo-2-phenylethyl)-3-propoxybenzene
SMILESCCCOc1cccc(C(Br)Cc2ccccc2)c1
InChIInChI=1S/C17H19BrO/c1-2-11-19-16-10-6-9-15(13-16)17(18)12-14-7-4-3-5-8-14/h3-10,13,17H,2,11-12H2,1H3
InChIKeyCXOJWQNJDZANBM-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
CID 63530049
(3-propoxyphenyl)-(3-propylphenyl)methanamine
CID 105050359
N-[phenyl-(3-propoxyphenyl)methyl]ethanamine
CID 62920706
N-(1-phenylbutan-2-yl)-3-propoxyaniline
CID 79008834
1-phenyl-N-[(3-propoxyphenyl)methyl]propan-1-amine
CID 54848596
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549
2-(3-propoxyphenyl)butanoic acid
CID 54432962
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-propoxybenzene
CID 63543351

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylethyl)-3-propoxybenzene?
The IUPAC name of 1-(1-bromo-2-phenylethyl)-3-propoxybenzene (CID 63529881) is 1-(1-bromo-2-phenylethyl)-3-propoxybenzene.
What is the SMILES notation for 1-(1-bromo-2-phenylethyl)-3-propoxybenzene?
The canonical SMILES for 1-(1-bromo-2-phenylethyl)-3-propoxybenzene is CCCOc1cccc(C(Br)Cc2ccccc2)c1.
What is the InChIKey of 1-(1-bromo-2-phenylethyl)-3-propoxybenzene?
The InChIKey is CXOJWQNJDZANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-2-11-19-16-10-6-9-15(13-16)17(18)12-14-7-4-3-5-8-14/h3-10,13,17H,2,11-12H2,1H3.
What are the key properties of 1-(1-bromo-2-phenylethyl)-3-propoxybenzene?
1-(1-bromo-2-phenylethyl)-3-propoxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylethyl)-3-propoxybenzene is sourced from PubChem (CID 63529881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).