2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene

C14H21Cl — CID 58051292

IUPAC2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(13(15)8-10)11(2)9-14(3,4)5/h6-8,11H,9H2,1-5H3
InChIKeyJWPQQNWNGQNPSM-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.19
Rot. Bonds2

About 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene

2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene (PubChem CID 58051292) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
PubChem CID58051292
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21Cl/c1-10-6-7-12(13(15)8-10)11(2)9-14(3,4)5/h6-8,11H,9H2,1-5H3
InChIKeyJWPQQNWNGQNPSM-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.77
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
CID 63430059
(1R)-1-(2-chloro-4-methylphenyl)-2-methylpropan-1-amine
CID 55273772
(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
CID 99737671
(1S)-1-amino-1-(2-chloro-4-methylphenyl)-2-methylpropan-2-ol
CID 147216936
2-chloro-4-methyl-1-(3-methyloctan-2-yl)benzene
CID 139516208
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
CID 106868167
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
1-(2,4-dimethylphenyl)-3,3-dimethylbutan-1-ol
CID 61100605
(4-tert-butylphenyl)-(2-chloro-4-methylphenyl)methanamine
CID 106857421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene?
The IUPAC name of 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene (CID 58051292) is 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene?
The canonical SMILES for 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene is Cc1ccc(C(C)CC(C)(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene?
The InChIKey is JWPQQNWNGQNPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10-6-7-12(13(15)8-10)11(2)9-14(3,4)5/h6-8,11H,9H2,1-5H3.
What are the key properties of 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene?
2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene has a molecular weight of 224.77 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene is sourced from PubChem (CID 58051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).