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

C17H19ClO — CID 102940982

IUPAC1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CCl)COCc1ccccc1
InChIInChI=1S/C17H19ClO/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
InChIKeyPDCHHTBXSCXLQY-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.53
Rot. Bonds6

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

1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (PubChem CID 102940982) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
PubChem CID102940982
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
SMILESCc1ccccc1C(CCl)COCc1ccccc1
InChIInChI=1S/C17H19ClO/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
InChIKeyPDCHHTBXSCXLQY-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.53
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-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940983
N-methyl-2-(2-methylphenyl)-3-phenylmethoxypropan-1-amine
CID 102940569
1-bromo-2-(1-chloro-3-phenylmethoxypropan-2-yl)benzene
CID 102941003
[(2R)-3-chloro-2-fluoropropoxy]methylbenzene
CID 69067716
1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
CID 79419088
3-ethoxy-2-(2-methylphenyl)propan-1-ol
CID 103985037
(2S)-2-(4-bromo-2-methylphenyl)-3-phenylmethoxypropan-1-ol
CID 118092700
2-(2-chlorophenyl)-3-phenylmethoxypropan-1-amine
CID 102940597
[3-chloro-2-(2-methylphenyl)propyl]-trimethylsilane
CID 106324212
2-(2-chlorophenyl)-N-ethyl-3-phenylmethoxypropan-1-amine
CID 102940598
[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-trimethylsilane
CID 71446134
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene (CID 102940982) is 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is Cc1ccccc1C(CCl)COCc1ccccc1.
What is the InChIKey of 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
The InChIKey is PDCHHTBXSCXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/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-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene?
1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene has a molecular weight of 274.79 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene is sourced from PubChem (CID 102940982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).