ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine

C21H47N — CID 159094239

IUPACethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine
SMILESCC.CC.CC(C)C1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/C9H18.C8H17N.2C2H6/c2*1-8(2)9-6-4-3-5-7-9;2*1-2/h8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;2*1-2H3
InChIKeyKCLMRVVSICENIQ-UHFFFAOYSA-N
MW313.61 g/mol
LogP7.16
Rot. Bonds2

About ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine

ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine (PubChem CID 159094239) has the molecular formula C21H47N and a molecular weight of 313.61 g/mol. Its IUPAC name is ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine.

Molecular Properties

Compound Nameethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine
PubChem CID159094239
Molecular FormulaC21H47N
Molecular Weight313.61 g/mol
Exact Mass313.37
IUPAC Nameethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine
SMILESCC.CC.CC(C)C1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/C9H18.C8H17N.2C2H6/c2*1-8(2)9-6-4-3-5-7-9;2*1-2/h8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;2*1-2H3
InChIKeyKCLMRVVSICENIQ-UHFFFAOYSA-N
XLogP7.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine?
The IUPAC name of ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine (CID 159094239) is ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine.
What is the SMILES notation for ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine?
The canonical SMILES for ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine is CC.CC.CC(C)C1CCCCC1.CC(C)N1CCCCC1.
What is the InChIKey of ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine?
The InChIKey is KCLMRVVSICENIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C8H17N.2C2H6/c2*1-8(2)9-6-4-3-5-7-9;2*1-2/h8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine?
ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine has a molecular weight of 313.61 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine is sourced from PubChem (CID 159094239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).