1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene

C18H22Cl2 — CID 177178951

IUPAC1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene
SMILESCC(C)c1cccc(Cl)c1.CCCc1ccc(Cl)cc1
InChIInChI=1S/2C9H11Cl/c1-7(2)8-4-3-5-9(10)6-8;1-2-3-8-4-6-9(10)7-5-8/h3-7H,1-2H3;4-7H,2-3H2,1H3
InChIKeyGTKADCRTZUSHGY-UHFFFAOYSA-N
MW309.28 g/mol
LogP6.76
Rot. Bonds3

About 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene

1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene (PubChem CID 177178951) has the molecular formula C18H22Cl2 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene
PubChem CID177178951
Molecular FormulaC18H22Cl2
Molecular Weight309.28 g/mol
Exact Mass308.11
IUPAC Name1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene
SMILESCC(C)c1cccc(Cl)c1.CCCc1ccc(Cl)cc1
InChIInChI=1S/2C9H11Cl/c1-7(2)8-4-3-5-9(10)6-8;1-2-3-8-4-6-9(10)7-5-8/h3-7H,1-2H3;4-7H,2-3H2,1H3
InChIKeyGTKADCRTZUSHGY-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.28
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-chlorophenyl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 63411987
cumene;ethane;methane;propylbenzene
CID 142505404
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561
N-[1-(4-chlorophenyl)ethyl]-1-(4-propylphenyl)ethanamine
CID 43109909
1,4-di(propan-2-yl)benzene;propylbenzene
CID 174543060
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
1-[1-(3-chlorophenyl)-2-(4-chlorophenyl)ethyl]-2-ethylhydrazine
CID 91267468
1-(3-chlorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818995
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
2-(3-chlorophenyl)-N-ethyl-1-(4-propylphenyl)ethanamine
CID 63412084
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
N-[(3-chlorophenyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625480

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene (CID 177178951) is 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene is CC(C)c1cccc(Cl)c1.CCCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene?
The InChIKey is GTKADCRTZUSHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11Cl/c1-7(2)8-4-3-5-9(10)6-8;1-2-3-8-4-6-9(10)7-5-8/h3-7H,1-2H3;4-7H,2-3H2,1H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene?
1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene has a molecular weight of 309.28 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene is sourced from PubChem (CID 177178951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).