1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene

C14H21Cl — CID 154618386

IUPAC1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene
SMILESCC(C)C(c1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6-10,13H,1-5H3
InChIKeyPYTGPNLKEIJAPY-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.13
Rot. Bonds2

About 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene

1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene (PubChem CID 154618386) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene
PubChem CID154618386
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene
SMILESCC(C)C(c1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6-10,13H,1-5H3
InChIKeyPYTGPNLKEIJAPY-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-2-(2,2-dimethyl-1-propan-2-yloxypropyl)benzene;ethane
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1-(2-chlorophenyl)-2,3-dimethylbutan-1-ol
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2-(2-chlorophenyl)-4-methylpentan-3-ol
CID 79299181
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
3-(2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 82080937
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81377388
1-chloro-2-[1-(2-methoxypropan-2-yloxy)ethyl]benzene
CID 90998668
N-[1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166997
(1S)-1-(2-chlorophenyl)-N-methylethanamine
CID 30073865
(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
1-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62978499

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene?
The IUPAC name of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene (CID 154618386) is 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene.
What is the SMILES notation for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene?
The canonical SMILES for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene is CC(C)C(c1ccccc1Cl)C(C)(C)C.
What is the InChIKey of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene?
The InChIKey is PYTGPNLKEIJAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6-10,13H,1-5H3.
What are the key properties of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene?
1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene has a molecular weight of 224.77 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene is sourced from PubChem (CID 154618386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).