1,3-dimethyl-2-(4-phenylbutoxy)benzene

C18H22O — CID 114334885

IUPAC1,3-dimethyl-2-(4-phenylbutoxy)benzene
SMILESCc1cccc(C)c1OCCCCc1ccccc1
InChIInChI=1S/C18H22O/c1-15-9-8-10-16(2)18(15)19-14-7-6-13-17-11-4-3-5-12-17/h3-5,8-12H,6-7,13-14H2,1-2H3
InChIKeyKTBMPFSOAOGPBO-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.71
Rot. Bonds6

About 1,3-dimethyl-2-(4-phenylbutoxy)benzene

1,3-dimethyl-2-(4-phenylbutoxy)benzene (PubChem CID 114334885) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1,3-dimethyl-2-(4-phenylbutoxy)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(4-phenylbutoxy)benzene
PubChem CID114334885
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1,3-dimethyl-2-(4-phenylbutoxy)benzene
SMILESCc1cccc(C)c1OCCCCc1ccccc1
InChIInChI=1S/C18H22O/c1-15-9-8-10-16(2)18(15)19-14-7-6-13-17-11-4-3-5-12-17/h3-5,8-12H,6-7,13-14H2,1-2H3
InChIKeyKTBMPFSOAOGPBO-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-2-(4-phenylbutoxy)phenyl]methanol
CID 114333944
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
CID 114334011
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
[3-methyl-2-(2-phenylethoxy)phenyl]methanamine
CID 112607242
1-[3-methyl-2-(3-phenylpropoxy)phenyl]propan-2-amine
CID 115958003
2-decoxy-1,3-dimethylbenzene
CID 83057478
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
7-methoxyheptylbenzene
CID 54276867
4-phenylbutylbenzene
CID 141301927
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(4-phenylbutoxy)benzene?
The IUPAC name of 1,3-dimethyl-2-(4-phenylbutoxy)benzene (CID 114334885) is 1,3-dimethyl-2-(4-phenylbutoxy)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(4-phenylbutoxy)benzene?
The canonical SMILES for 1,3-dimethyl-2-(4-phenylbutoxy)benzene is Cc1cccc(C)c1OCCCCc1ccccc1.
What is the InChIKey of 1,3-dimethyl-2-(4-phenylbutoxy)benzene?
The InChIKey is KTBMPFSOAOGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-15-9-8-10-16(2)18(15)19-14-7-6-13-17-11-4-3-5-12-17/h3-5,8-12H,6-7,13-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-2-(4-phenylbutoxy)benzene?
1,3-dimethyl-2-(4-phenylbutoxy)benzene has a molecular weight of 254.37 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(4-phenylbutoxy)benzene is sourced from PubChem (CID 114334885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).