1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene

C18H22O — CID 59819110

IUPAC1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
SMILESCC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C18H22O/c1-14(18(2,3)4)15-10-12-17(13-11-15)19-16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyDPTXJLVTCWNOTO-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.63
Rot. Bonds3

About 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene

1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene (PubChem CID 59819110) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
PubChem CID59819110
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
SMILESCC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C18H22O/c1-14(18(2,3)4)15-10-12-17(13-11-15)19-16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyDPTXJLVTCWNOTO-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
3,3-dimethyl-2-[(4-phenoxyphenyl)-sulfanylmethyl]butanoic acid
CID 87967976
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030
phenoxybenzene;propane-2,2-diol
CID 174556232
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
2-(4-phenoxyphenyl)propanoic acid
CID 527817
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
CID 171263705
N,N'-dimethyl-1-(4-phenoxyphenyl)methanediamine
CID 116954329
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-phenoxybenzene
CID 154271060
(1R,2R)-1-fluoro-1-(4-phenoxyphenyl)propan-2-ol
CID 122372141

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene (CID 59819110) is 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene is CC(c1ccc(Oc2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene?
The InChIKey is DPTXJLVTCWNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-14(18(2,3)4)15-10-12-17(13-11-15)19-16-8-6-5-7-9-16/h5-14H,1-4H3.
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene?
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene has a molecular weight of 254.37 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene is sourced from PubChem (CID 59819110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).