4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene

C14H22 — CID 157217338

IUPAC4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
SMILES[2H]C(C)(C)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C14H22/c1-10(2)13-9-12(14(4,5)6)8-7-11(13)3/h7-10H,1-6H3/i10D
InChIKeyTXMJZLRFUKPDAD-MMIHMFRQSA-N
MW191.34 g/mol
LogP4.42
Rot. Bonds1

About 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene

4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene (PubChem CID 157217338) has the molecular formula C14H22 and a molecular weight of 191.34 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
PubChem CID157217338
Molecular FormulaC14H22
Molecular Weight191.34 g/mol
Exact Mass191.18
IUPAC Name4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
SMILES[2H]C(C)(C)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C14H22/c1-10(2)13-9-12(14(4,5)6)8-7-11(13)3/h7-10H,1-6H3/i10D
InChIKeyTXMJZLRFUKPDAD-MMIHMFRQSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)-3-methylbutan-1-ol
CID 82083216
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
4-(5-tert-butyl-2-methylphenyl)-3-methylpentan-1-amine
CID 83935321
1-(5-tert-butyl-2-methylphenyl)-1-methoxy-N-methylmethanamine
CID 116961458
1-(5-tert-butyl-2-methylphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904659
4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
CID 83935348
3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
(5-tert-butyl-2-methylphenyl)-cyclobutylmethanamine
CID 82289393
3-(5-tert-butyl-2-methylphenyl)hexan-1-ol
CID 112508716
3-[amino-(5-tert-butyl-2-methylphenyl)methyl]cyclobutan-1-amine
CID 116937320
1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
CID 116952746
2-(5-tert-butyl-2-methylphenyl)pentanenitrile
CID 82081697

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene (CID 157217338) is 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene is [2H]C(C)(C)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene?
The InChIKey is TXMJZLRFUKPDAD-MMIHMFRQSA-N. The full InChI is InChI=1S/C14H22/c1-10(2)13-9-12(14(4,5)6)8-7-11(13)3/h7-10H,1-6H3/i10D.
What are the key properties of 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene?
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene has a molecular weight of 191.34 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene is sourced from PubChem (CID 157217338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).