[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene

C17H19BrO — CID 23248017

IUPAC[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene
SMILESCCO[C@H](C[C@@H](Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19BrO/c1-2-19-17(15-11-7-4-8-12-15)13-16(18)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyDZRNRLCJULZYNZ-IAGOWNOFSA-N
MW319.24 g/mol
LogP5.29
Rot. Bonds6

About [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene

[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene (PubChem CID 23248017) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene.

Molecular Properties

Compound Name[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene
PubChem CID23248017
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene
SMILESCCO[C@H](C[C@@H](Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19BrO/c1-2-19-17(15-11-7-4-8-12-15)13-16(18)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyDZRNRLCJULZYNZ-IAGOWNOFSA-N
XLogP5.29
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 ≤ 55.29
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-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
CID 71384437
1,3,3-triethoxypropylbenzene
CID 3754405
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
2-ethoxy-2-phenylethanethiol
CID 151400804
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
1-ethoxydecylbenzene
CID 71423896
1-ethoxy-1-phenylpentan-3-one
CID 3736570
4-[(1S,3S)-3-ethoxy-1,3-diphenylpropyl]morpholine
CID 39844404
4-[(1R,3S)-1-ethoxy-4-methyl-1-phenylpentan-3-yl]morpholine
CID 10085673
[(1S)-2-ethoxy-1-methoxyethyl]benzene
CID 155459528
1,3-dibutoxybutylbenzene
CID 22372610

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene?
The IUPAC name of [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene (CID 23248017) is [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene.
What is the SMILES notation for [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene?
The canonical SMILES for [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene is CCO[C@H](C[C@@H](Br)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene?
The InChIKey is DZRNRLCJULZYNZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H19BrO/c1-2-19-17(15-11-7-4-8-12-15)13-16(18)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene?
[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene has a molecular weight of 319.24 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene is sourced from PubChem (CID 23248017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).