1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene

C20H25Cl — CID 130224575

IUPAC1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene
SMILESCc1cccc(C(C)CCC(C)c2cccc(Cl)c2)c1C
InChIInChI=1S/C20H25Cl/c1-14-7-5-10-20(17(14)4)16(3)12-11-15(2)18-8-6-9-19(21)13-18/h5-10,13,15-16H,11-12H2,1-4H3
InChIKeyJAGRECHGGALTIU-UHFFFAOYSA-N
MW300.87 g/mol
LogP6.64
Rot. Bonds5

About 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene

1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene (PubChem CID 130224575) has the molecular formula C20H25Cl and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene
PubChem CID130224575
Molecular FormulaC20H25Cl
Molecular Weight300.87 g/mol
Exact Mass300.16
IUPAC Name1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene
SMILESCc1cccc(C(C)CCC(C)c2cccc(Cl)c2)c1C
InChIInChI=1S/C20H25Cl/c1-14-7-5-10-20(17(14)4)16(3)12-11-15(2)18-8-6-9-19(21)13-18/h5-10,13,15-16H,11-12H2,1-4H3
InChIKeyJAGRECHGGALTIU-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-amino-2-(3-chlorophenyl)-1-(2,3-dimethylphenyl)propan-1-ol
CID 65186089
4-(3-chlorophenyl)pentanenitrile
CID 83924586
1-(4-chloropentan-2-yl)-2,3-dimethylbenzene
CID 64719009
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
(1S)-1-(3-chlorophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81366290
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
1-[1-[2-(2,3-dimethylphenyl)propoxy]propan-2-yl]-2,3-dimethylbenzene
CID 139620265
N-[(3,5-dichlorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 115850439
1,2-dimethyl-3-[1-(3-methylphenyl)ethyl]benzene
CID 134995374
1-(4-bromopentan-2-yl)-2,3-dimethylbenzene
CID 64718581
N-[1-(3-chlorophenyl)propyl]-2,3-dimethylaniline
CID 43097470

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene?
The IUPAC name of 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene (CID 130224575) is 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene is Cc1cccc(C(C)CCC(C)c2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene?
The InChIKey is JAGRECHGGALTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl/c1-14-7-5-10-20(17(14)4)16(3)12-11-15(2)18-8-6-9-19(21)13-18/h5-10,13,15-16H,11-12H2,1-4H3.
What are the key properties of 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene?
1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene has a molecular weight of 300.87 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)hexan-2-yl]-2,3-dimethylbenzene is sourced from PubChem (CID 130224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).