1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-piperazin-1-yl-N-propan-2-ylpyridin-3-amine;hydrate;dihydrochloride

2.1.2 InChI

InChI=1S/C12H20N4.2ClH.H2O/c1-10(2)15-11-4-3-5-14-12(11)16-8-6-13-7-9-16;;;/h3-5,10,13,15H,6-9H2,1-2H3;2*1H;1H2

2.1.3 InChI Key

JXYHOZKGJUVECC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)NC1=C(N=CC=C1)N2CCNCC2.O.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos015965775

2. Ac-20153

3. Db-049822

4. Ft-0745069

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₄Cl₂N₄O
Molecular Weight	311.25 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	310.1327168 g/mol
Monoisotopic Mass	310.1327168 g/mol
Topological Polar Surface Area	41.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

3-Pyridylamine N-1-Methylethyl-2-1-Piperazinyl