1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol

C13H19ClO — CID 116863579

IUPAC1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
SMILESCc1cc(C(C)(C)C)ccc1C(O)CCl
InChIInChI=1S/C13H19ClO/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12,15H,8H2,1-4H3
InChIKeyRJIZPKOTNPOVIG-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.56
Rot. Bonds2

About 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol

1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol (PubChem CID 116863579) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
PubChem CID116863579
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
SMILESCc1cc(C(C)(C)C)ccc1C(O)CCl
InChIInChI=1S/C13H19ClO/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12,15H,8H2,1-4H3
InChIKeyRJIZPKOTNPOVIG-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
2-(4-tert-butylphenyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 65150242
1-(4-tert-butyl-2-methylphenyl)-1-(methylamino)propan-2-ol
CID 116859476
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
CID 116945103
3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
1-(2,4-dimethylphenyl)-3,3-dimethylbutan-1-ol
CID 61100605
2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
CID 116956060
4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
CID 82082214

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol (CID 116863579) is 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol is Cc1cc(C(C)(C)C)ccc1C(O)CCl.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol?
The InChIKey is RJIZPKOTNPOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12,15H,8H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol?
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol has a molecular weight of 226.75 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol is sourced from PubChem (CID 116863579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).