1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene

C21H28O — CID 129081798

IUPAC1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene
SMILESCOc1cccc(C(C)(C)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H28O/c1-20(2,3)17-12-10-16(11-13-17)15-21(4,5)18-8-7-9-19(14-18)22-6/h7-14H,15H2,1-6H3
InChIKeyPRNCAFDMHHEPSS-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.51
Rot. Bonds4

About 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene

1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene (PubChem CID 129081798) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene
PubChem CID129081798
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene
SMILESCOc1cccc(C(C)(C)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H28O/c1-20(2,3)17-12-10-16(11-13-17)15-21(4,5)18-8-7-9-19(14-18)22-6/h7-14H,15H2,1-6H3
InChIKeyPRNCAFDMHHEPSS-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
2-(3-methoxyphenyl)-1-phenylpropan-2-ol
CID 43810200
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
4-(3-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 64715949
1-(3-methoxyphenyl)-1-(4-methoxyphenyl)ethanamine
CID 54946064
3-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]phenol
CID 145284163
2-amino-3-(3-methoxyphenyl)-3-methyl-4-phenylbutanamide
CID 142629845
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
3-N-[2-(3-methoxyphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene (CID 129081798) is 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene is COc1cccc(C(C)(C)Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene?
The InChIKey is PRNCAFDMHHEPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-20(2,3)17-12-10-16(11-13-17)15-21(4,5)18-8-7-9-19(14-18)22-6/h7-14H,15H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene?
1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene has a molecular weight of 296.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene is sourced from PubChem (CID 129081798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).