bis(N-propylpropan-1-amine);hydrate

C12H32N2O — CID 18989375

IUPACbis(N-propylpropan-1-amine);hydrate
SMILESCCCNCCC.CCCNCCC.O
InChIInChI=1S/2C6H15N.H2O/c2*1-3-5-7-6-4-2;/h2*7H,3-6H2,1-2H3;1H2
InChIKeyLLKUPMJSIWTDIY-UHFFFAOYSA-N
MW220.40 g/mol
LogP1.97
Rot. Bonds8

About bis(N-propylpropan-1-amine);hydrate

bis(N-propylpropan-1-amine);hydrate (PubChem CID 18989375) has the molecular formula C12H32N2O and a molecular weight of 220.40 g/mol. Its IUPAC name is bis(N-propylpropan-1-amine);hydrate.

Molecular Properties

Compound Namebis(N-propylpropan-1-amine);hydrate
PubChem CID18989375
Molecular FormulaC12H32N2O
Molecular Weight220.40 g/mol
Exact Mass220.25
IUPAC Namebis(N-propylpropan-1-amine);hydrate
SMILESCCCNCCC.CCCNCCC.O
InChIInChI=1S/2C6H15N.H2O/c2*1-3-5-7-6-4-2;/h2*7H,3-6H2,1-2H3;1H2
InChIKeyLLKUPMJSIWTDIY-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-propylpropan-1-amine);hydrate?
The IUPAC name of bis(N-propylpropan-1-amine);hydrate (CID 18989375) is bis(N-propylpropan-1-amine);hydrate.
What is the SMILES notation for bis(N-propylpropan-1-amine);hydrate?
The canonical SMILES for bis(N-propylpropan-1-amine);hydrate is CCCNCCC.CCCNCCC.O.
What is the InChIKey of bis(N-propylpropan-1-amine);hydrate?
The InChIKey is LLKUPMJSIWTDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.H2O/c2*1-3-5-7-6-4-2;/h2*7H,3-6H2,1-2H3;1H2.
What are the key properties of bis(N-propylpropan-1-amine);hydrate?
bis(N-propylpropan-1-amine);hydrate has a molecular weight of 220.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-propylpropan-1-amine);hydrate is sourced from PubChem (CID 18989375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).