ethane;3-methylpiperidine;hydrate

C10H27NO — CID 142361877

IUPACethane;3-methylpiperidine;hydrate
SMILESCC.CC.CC1CCCNC1.O
InChIInChI=1S/C6H13N.2C2H6.H2O/c1-6-3-2-4-7-5-6;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H2
InChIKeyZKFDWNBYSTYCEG-UHFFFAOYSA-N
MW177.33 g/mol
LogP2.23
Rot. Bonds

About ethane;3-methylpiperidine;hydrate

ethane;3-methylpiperidine;hydrate (PubChem CID 142361877) has the molecular formula C10H27NO and a molecular weight of 177.33 g/mol. Its IUPAC name is ethane;3-methylpiperidine;hydrate.

Molecular Properties

Compound Nameethane;3-methylpiperidine;hydrate
PubChem CID142361877
Molecular FormulaC10H27NO
Molecular Weight177.33 g/mol
Exact Mass177.21
IUPAC Nameethane;3-methylpiperidine;hydrate
SMILESCC.CC.CC1CCCNC1.O
InChIInChI=1S/C6H13N.2C2H6.H2O/c1-6-3-2-4-7-5-6;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H2
InChIKeyZKFDWNBYSTYCEG-UHFFFAOYSA-N
XLogP2.23
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpiperidine;hydrate?
The IUPAC name of ethane;3-methylpiperidine;hydrate (CID 142361877) is ethane;3-methylpiperidine;hydrate.
What is the SMILES notation for ethane;3-methylpiperidine;hydrate?
The canonical SMILES for ethane;3-methylpiperidine;hydrate is CC.CC.CC1CCCNC1.O.
What is the InChIKey of ethane;3-methylpiperidine;hydrate?
The InChIKey is ZKFDWNBYSTYCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.2C2H6.H2O/c1-6-3-2-4-7-5-6;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H2.
What are the key properties of ethane;3-methylpiperidine;hydrate?
ethane;3-methylpiperidine;hydrate has a molecular weight of 177.33 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpiperidine;hydrate is sourced from PubChem (CID 142361877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).