1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene

C22H30O — CID 126571041

IUPAC1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
SMILESCc1ccc(C(C)(C)C)c(OCCC(C)(C)c2ccccc2)c1
InChIInChI=1S/C22H30O/c1-17-12-13-19(21(2,3)4)20(16-17)23-15-14-22(5,6)18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3
InChIKeyAMTIGQZKRLNGSP-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.04
Rot. Bonds5

About 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene

1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene (PubChem CID 126571041) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
PubChem CID126571041
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
SMILESCc1ccc(C(C)(C)C)c(OCCC(C)(C)c2ccccc2)c1
InChIInChI=1S/C22H30O/c1-17-12-13-19(21(2,3)4)20(16-17)23-15-14-22(5,6)18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3
InChIKeyAMTIGQZKRLNGSP-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
2-(2-tert-butyl-5-methylphenoxy)-1-phenylethanone
CID 43426881
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
CID 2299817
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene?
The IUPAC name of 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene (CID 126571041) is 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene is Cc1ccc(C(C)(C)C)c(OCCC(C)(C)c2ccccc2)c1.
What is the InChIKey of 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene?
The InChIKey is AMTIGQZKRLNGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-17-12-13-19(21(2,3)4)20(16-17)23-15-14-22(5,6)18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3.
What are the key properties of 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene?
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene has a molecular weight of 310.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene is sourced from PubChem (CID 126571041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).