1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene

C19H23Cl — CID 63431779

IUPAC1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(Cl)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23Cl/c1-13-10-14(2)12-16(11-13)18(20)15-6-8-17(9-7-15)19(3,4)5/h6-12,18H,1-5H3
InChIKeyVOIYIWHVURRGJS-UHFFFAOYSA-N
MW286.85 g/mol
LogP5.93
Rot. Bonds2

About 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene

1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene (PubChem CID 63431779) has the molecular formula C19H23Cl and a molecular weight of 286.85 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
PubChem CID63431779
Molecular FormulaC19H23Cl
Molecular Weight286.85 g/mol
Exact Mass286.15
IUPAC Name1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(Cl)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H23Cl/c1-13-10-14(2)12-16(11-13)18(20)15-6-8-17(9-7-15)19(3,4)5/h6-12,18H,1-5H3
InChIKeyVOIYIWHVURRGJS-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.85
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
1-[chloro-(3,4-dimethylphenyl)methyl]-3,5-dimethylbenzene
CID 63430827
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
2-bromo-5-[(4-tert-butylphenyl)-chloromethyl]furan
CID 55199084
(4-tert-butylphenyl)-(3-methylphenyl)methanol
CID 2757292
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene (CID 63431779) is 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene is Cc1cc(C)cc(C(Cl)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The InChIKey is VOIYIWHVURRGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl/c1-13-10-14(2)12-16(11-13)18(20)15-6-8-17(9-7-15)19(3,4)5/h6-12,18H,1-5H3.
What are the key properties of 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene has a molecular weight of 286.85 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).