1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

C21H29Cl — CID 159659328

IUPAC1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CCCl)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H15Cl.C10H14/c1-9(2)11-5-3-10(4-6-11)7-8-12;1-8(2)10-6-4-9(3)5-7-10/h3-6,9H,7-8H2,1-2H3;4-8H,1-3H3
InChIKeyMSPFFRHKMDKCSQ-UHFFFAOYSA-N
MW316.92 g/mol
LogP6.71
Rot. Bonds4

About 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (PubChem CID 159659328) has the molecular formula C21H29Cl and a molecular weight of 316.92 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
PubChem CID159659328
Molecular FormulaC21H29Cl
Molecular Weight316.92 g/mol
Exact Mass316.20
IUPAC Name1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CCCl)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H15Cl.C10H14/c1-9(2)11-5-3-10(4-6-11)7-8-12;1-8(2)10-6-4-9(3)5-7-10/h3-6,9H,7-8H2,1-2H3;4-8H,1-3H3
InChIKeyMSPFFRHKMDKCSQ-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.92
LogP ≤ 56.71
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-[3-chloro-2-(4-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79436182
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
dichlororuthenium;1-methyl-4-propan-2-ylbenzene
CID 11141294
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-methyl-4-[2-(4-propan-2-ylphenyl)butyl]benzene
CID 91475154
1-(3-methylbutyl)-4-(4-propan-2-ylphenyl)benzene
CID 164757723

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (CID 159659328) is 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is CC(C)c1ccc(CCCl)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The InChIKey is MSPFFRHKMDKCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C10H14/c1-9(2)11-5-3-10(4-6-11)7-8-12;1-8(2)10-6-4-9(3)5-7-10/h3-6,9H,7-8H2,1-2H3;4-8H,1-3H3.
What are the key properties of 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene has a molecular weight of 316.92 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 159659328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).