1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene

C17H19BrO — CID 102940983

IUPAC1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CBr)COCc1ccccc1
InChIInChI=1S/C17H19BrO/c1-14-7-5-6-10-17(14)16(11-18)13-19-12-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3
InChIKeyHTKDOTCNGJFBOV-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.69
Rot. Bonds6

About 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene

1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene (PubChem CID 102940983) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
PubChem CID102940983
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CBr)COCc1ccccc1
InChIInChI=1S/C17H19BrO/c1-14-7-5-6-10-17(14)16(11-18)13-19-12-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3
InChIKeyHTKDOTCNGJFBOV-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.69
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-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940982
N-methyl-2-(2-methylphenyl)-3-phenylmethoxypropan-1-amine
CID 102940569
1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
CID 79418449
(2S)-2-(4-bromo-2-methylphenyl)-3-phenylmethoxypropan-1-ol
CID 118092700
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
CID 135014115
1-bromo-3-(1-bromo-3-phenylmethoxypropan-2-yl)benzene
CID 102940998
1-bromo-2-(1-chloro-3-phenylmethoxypropan-2-yl)benzene
CID 102941003
ethane;phenylmethoxymethylbenzene
CID 90943549
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
2,2-dibromoethoxymethylbenzene
CID 14668834
1-[3-bromo-2-(2-methylphenyl)propyl]-3,5-dimethylbenzene
CID 79418694
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene (CID 102940983) is 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene is Cc1ccccc1C(CBr)COCc1ccccc1.
What is the InChIKey of 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The InChIKey is HTKDOTCNGJFBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-14-7-5-6-10-17(14)16(11-18)13-19-12-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3.
What are the key properties of 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene has a molecular weight of 319.24 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3-phenylmethoxypropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 102940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).