1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine

C18H28N2 — CID 121458894

IUPAC1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine
SMILESC1=C[C@H]2C=CCCC2C(CCCCN2CCNCC2)=C1
InChIInChI=1S/C18H28N2/c1-2-10-18-16(6-1)8-5-9-17(18)7-3-4-13-20-14-11-19-12-15-20/h1,5-6,8-9,16,18-19H,2-4,7,10-15H2/t16-,18?/m1/s1
InChIKeyDXALNXVYQBNGLW-PYUWXLGESA-N
MW272.44 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine

1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine (PubChem CID 121458894) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine.

Molecular Properties

Compound Name1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine
PubChem CID121458894
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine
SMILESC1=C[C@H]2C=CCCC2C(CCCCN2CCNCC2)=C1
InChIInChI=1S/C18H28N2/c1-2-10-18-16(6-1)8-5-9-17(18)7-3-4-13-20-14-11-19-12-15-20/h1,5-6,8-9,16,18-19H,2-4,7,10-15H2/t16-,18?/m1/s1
InChIKeyDXALNXVYQBNGLW-PYUWXLGESA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine?
The IUPAC name of 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine (CID 121458894) is 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine.
What is the SMILES notation for 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine?
The canonical SMILES for 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine is C1=C[C@H]2C=CCCC2C(CCCCN2CCNCC2)=C1.
What is the InChIKey of 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine?
The InChIKey is DXALNXVYQBNGLW-PYUWXLGESA-N. The full InChI is InChI=1S/C18H28N2/c1-2-10-18-16(6-1)8-5-9-17(18)7-3-4-13-20-14-11-19-12-15-20/h1,5-6,8-9,16,18-19H,2-4,7,10-15H2/t16-,18?/m1/s1.
What are the key properties of 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine?
1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine has a molecular weight of 272.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR)-4a,7,8,8a-tetrahydronaphthalen-1-yl]butyl]piperazine is sourced from PubChem (CID 121458894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).