[(1S,2R)-2-butan-2-ylcyclopropyl]benzene

C13H18 — CID 100977404

IUPAC[(1S,2R)-2-butan-2-ylcyclopropyl]benzene
SMILESCCC(C)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H18/c1-3-10(2)12-9-13(12)11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3/t10?,12-,13-/m1/s1
InChIKeyDGGXNVSHCNLOQJ-SKVSWLLESA-N
MW174.29 g/mol
LogP3.84
Rot. Bonds3

About [(1S,2R)-2-butan-2-ylcyclopropyl]benzene

[(1S,2R)-2-butan-2-ylcyclopropyl]benzene (PubChem CID 100977404) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is [(1S,2R)-2-butan-2-ylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,2R)-2-butan-2-ylcyclopropyl]benzene
PubChem CID100977404
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name[(1S,2R)-2-butan-2-ylcyclopropyl]benzene
SMILESCCC(C)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H18/c1-3-10(2)12-9-13(12)11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3/t10?,12-,13-/m1/s1
InChIKeyDGGXNVSHCNLOQJ-SKVSWLLESA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[(1S,2S)-2-phenylcyclopropyl]propan-1-ol
CID 130128748
3-(2-phenylcyclopropyl)butan-1-amine
CID 116518610
1-(2-phenylcyclopropyl)propan-1-amine
CID 116517334
[2-(4-chloropentan-2-yl)cyclopropyl]benzene
CID 116518369
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
[2-methyl-1-(2-phenylcyclopropyl)butyl]hydrazine
CID 105219816
3-methyl-1-(2-phenylcyclopropyl)butan-1-amine
CID 116517331
3-methyl-1-(2-phenylcyclopropyl)hexan-1-amine
CID 115845595
3-ethyl-N-methyl-1-(2-phenylcyclopropyl)pentan-1-amine
CID 105028477
N-ethyl-2-phenyl-2-(2-phenylcyclopropyl)ethanamine
CID 116518116
2-(2-phenylcyclopropyl)-N-propylbutan-1-amine
CID 116518006
2-cyclopropyl-N-ethyl-1-(2-phenylcyclopropyl)propan-1-amine
CID 105052535

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-butan-2-ylcyclopropyl]benzene?
The IUPAC name of [(1S,2R)-2-butan-2-ylcyclopropyl]benzene (CID 100977404) is [(1S,2R)-2-butan-2-ylcyclopropyl]benzene.
What is the SMILES notation for [(1S,2R)-2-butan-2-ylcyclopropyl]benzene?
The canonical SMILES for [(1S,2R)-2-butan-2-ylcyclopropyl]benzene is CCC(C)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of [(1S,2R)-2-butan-2-ylcyclopropyl]benzene?
The InChIKey is DGGXNVSHCNLOQJ-SKVSWLLESA-N. The full InChI is InChI=1S/C13H18/c1-3-10(2)12-9-13(12)11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3/t10?,12-,13-/m1/s1.
What are the key properties of [(1S,2R)-2-butan-2-ylcyclopropyl]benzene?
[(1S,2R)-2-butan-2-ylcyclopropyl]benzene has a molecular weight of 174.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-butan-2-ylcyclopropyl]benzene is sourced from PubChem (CID 100977404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).