1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene

C18H22O — CID 59709239

IUPAC1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H22O/c1-13(2)17-10-14(3)18(15(4)11-17)19-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3
InChIKeyCTHMNLZVRFFJEC-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.01
Rot. Bonds4

About 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene

1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene (PubChem CID 59709239) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
PubChem CID59709239
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H22O/c1-13(2)17-10-14(3)18(15(4)11-17)19-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3
InChIKeyCTHMNLZVRFFJEC-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene (CID 59709239) is 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene is Cc1cc(C(C)C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene?
The InChIKey is CTHMNLZVRFFJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-13(2)17-10-14(3)18(15(4)11-17)19-12-16-8-6-5-7-9-16/h5-11,13H,12H2,1-4H3.
What are the key properties of 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene?
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene has a molecular weight of 254.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 59709239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).