1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine

C20H30N2 — CID 129384489

IUPAC1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN(C3C[C@H]4CC[C@H](C3)C4)CC2)c1
InChIInChI=1S/C20H30N2/c1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyLIRIKHDKWXXFIR-ROUUACIJSA-N
MW298.47 g/mol
LogP4.00
Rot. Bonds2

About 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine

1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine (PubChem CID 129384489) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine
PubChem CID129384489
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN(C3C[C@H]4CC[C@H](C3)C4)CC2)c1
InChIInChI=1S/C20H30N2/c1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyLIRIKHDKWXXFIR-ROUUACIJSA-N
XLogP4.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine?
The IUPAC name of 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine (CID 129384489) is 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine?
The canonical SMILES for 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine is Cc1ccc(C)c(N2CCN(C3C[C@H]4CC[C@H](C3)C4)CC2)c1.
What is the InChIKey of 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine?
The InChIKey is LIRIKHDKWXXFIR-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2/c1-15-3-4-16(2)20(11-15)22-9-7-21(8-10-22)19-13-17-5-6-18(12-17)14-19/h3-4,11,17-19H,5-10,12-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine?
1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine has a molecular weight of 298.47 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-bicyclo[3.2.1]octanyl]-4-(2,5-dimethylphenyl)piperazine is sourced from PubChem (CID 129384489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).