2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride

C9H18Cl2N4O — CID 21082868

IUPAC2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride
SMILESCl.Cl.Nc1cnc(N2CCCC2)c(N)c1.O
InChIInChI=1S/C9H14N4.2ClH.H2O/c10-7-5-8(11)9(12-6-7)13-3-1-2-4-13;;;/h5-6H,1-4,10-11H2;2*1H;1H2
InChIKeyLFAKXEKQHTXZEE-UHFFFAOYSA-N
MW269.18 g/mol
LogP0.87
Rot. Bonds1

About 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride

2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride (PubChem CID 21082868) has the molecular formula C9H18Cl2N4O and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride
PubChem CID21082868
Molecular FormulaC9H18Cl2N4O
Molecular Weight269.18 g/mol
Exact Mass268.09
IUPAC Name2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride
SMILESCl.Cl.Nc1cnc(N2CCCC2)c(N)c1.O
InChIInChI=1S/C9H14N4.2ClH.H2O/c10-7-5-8(11)9(12-6-7)13-3-1-2-4-13;;;/h5-6H,1-4,10-11H2;2*1H;1H2
InChIKeyLFAKXEKQHTXZEE-UHFFFAOYSA-N
XLogP0.87
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride?
The IUPAC name of 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride (CID 21082868) is 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride.
What is the SMILES notation for 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride?
The canonical SMILES for 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride is Cl.Cl.Nc1cnc(N2CCCC2)c(N)c1.O.
What is the InChIKey of 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride?
The InChIKey is LFAKXEKQHTXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4.2ClH.H2O/c10-7-5-8(11)9(12-6-7)13-3-1-2-4-13;;;/h5-6H,1-4,10-11H2;2*1H;1H2.
What are the key properties of 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride?
2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride has a molecular weight of 269.18 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylpyridine-3,5-diamine;hydrate;dihydrochloride is sourced from PubChem (CID 21082868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).