1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene

C21H28O — CID 169289853

IUPAC1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
SMILESCC(C)CCOc1ccc(-c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C21H28O/c1-16(2)13-14-22-21-11-9-20(10-12-21)19-7-5-18(6-8-19)15-17(3)4/h5-12,16-17H,13-15H2,1-4H3
InChIKeyDKBXAPWWNBLOHQ-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.98
Rot. Bonds7

About 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene

1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene (PubChem CID 169289853) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene.

Molecular Properties

Compound Name1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
PubChem CID169289853
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
SMILESCC(C)CCOc1ccc(-c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C21H28O/c1-16(2)13-14-22-21-11-9-20(10-12-21)19-7-5-18(6-8-19)15-17(3)4/h5-12,16-17H,13-15H2,1-4H3
InChIKeyDKBXAPWWNBLOHQ-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[4-(3-methylbutoxy)phenyl]phenyl]methanamine
CID 43174546
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599
1-[2-(2-methylpropoxy)ethoxy]-4-(2-methylpropyl)benzene
CID 134169966
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
methyl-[4-(3-methylbutoxy)phenyl]iodanium
CID 168795737
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene?
The IUPAC name of 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene (CID 169289853) is 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene.
What is the SMILES notation for 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene?
The canonical SMILES for 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene is CC(C)CCOc1ccc(-c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene?
The InChIKey is DKBXAPWWNBLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-16(2)13-14-22-21-11-9-20(10-12-21)19-7-5-18(6-8-19)15-17(3)4/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene?
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene has a molecular weight of 296.45 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene is sourced from PubChem (CID 169289853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).