1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane

C17H27Cl — CID 163536568

IUPAC1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane
SMILESCC(C)C1CCC1.CC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C10H13Cl.C7H14/c1-8(2)6-9-4-3-5-10(11)7-9;1-6(2)7-4-3-5-7/h3-5,7-8H,6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyDXMKCHJXCBOVDY-UHFFFAOYSA-N
MW266.86 g/mol
LogP5.98
Rot. Bonds3

About 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane

1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane (PubChem CID 163536568) has the molecular formula C17H27Cl and a molecular weight of 266.86 g/mol. Its IUPAC name is 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane.

Molecular Properties

Compound Name1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane
PubChem CID163536568
Molecular FormulaC17H27Cl
Molecular Weight266.86 g/mol
Exact Mass266.18
IUPAC Name1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane
SMILESCC(C)C1CCC1.CC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C10H13Cl.C7H14/c1-8(2)6-9-4-3-5-10(11)7-9;1-6(2)7-4-3-5-7/h3-5,7-8H,6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyDXMKCHJXCBOVDY-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.86
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
(1R)-N-[(3-chlorophenyl)methyl]-1-cyclobutylethanamine
CID 97321615
2-(3-chlorophenyl)-1-cycloheptyl-N-methylethanamine
CID 63528651
N-[1-(3-chlorophenyl)propan-2-yl]cyclopentanamine
CID 43694776
[2-(3-chlorophenyl)-1-cyclobutylethyl]hydrazine
CID 105195049
2-(3-chlorophenyl)-1-cycloheptylethanol
CID 63518276
[3-(2-methylpropyl)phenyl]-(4-propan-2-ylcyclohexyl)methanamine
CID 116544545
1-chloro-3-(2-chloro-2-cyclopropylethyl)benzene
CID 63016501
cyclooctyl-[3-(2-methylpropyl)phenyl]methanamine
CID 116544893
1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072
1-N-[1-(3-chlorophenyl)propan-2-yl]cyclohexane-1,3-diamine
CID 79459034
[2-(3-chlorophenyl)-1-(3-methylcyclohexyl)ethyl]hydrazine
CID 105194883

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane?
The IUPAC name of 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane (CID 163536568) is 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane.
What is the SMILES notation for 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane?
The canonical SMILES for 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane is CC(C)C1CCC1.CC(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane?
The InChIKey is DXMKCHJXCBOVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C7H14/c1-8(2)6-9-4-3-5-10(11)7-9;1-6(2)7-4-3-5-7/h3-5,7-8H,6H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane?
1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane has a molecular weight of 266.86 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane is sourced from PubChem (CID 163536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).