1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene

C17H19Cl — CID 178142116

IUPAC1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene
SMILESCC(C)Cc1cccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H19Cl/c1-13(2)10-15-4-3-5-16(12-15)11-14-6-8-17(18)9-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMGSXGWSBXVSTMA-UHFFFAOYSA-N
MW258.79 g/mol
LogP5.13
Rot. Bonds4

About 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene

1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene (PubChem CID 178142116) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene
PubChem CID178142116
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene
SMILESCC(C)Cc1cccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H19Cl/c1-13(2)10-15-4-3-5-16(12-15)11-14-6-8-17(18)9-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMGSXGWSBXVSTMA-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.79
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene?
The IUPAC name of 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene (CID 178142116) is 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene?
The canonical SMILES for 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene is CC(C)Cc1cccc(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene?
The InChIKey is MGSXGWSBXVSTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-13(2)10-15-4-3-5-16(12-15)11-14-6-8-17(18)9-7-14/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene?
1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene has a molecular weight of 258.79 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[3-(2-methylpropyl)phenyl]methyl]benzene is sourced from PubChem (CID 178142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).