1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N'-bis(prop-2-enyl)propane-1,3-diamine;1,2-dichloroethane;prop-2-en-1-amine

2.1.2 InChI

InChI=1S/C9H18N2.C3H7N.C2H4Cl2/c1-3-6-10-8-5-9-11-7-4-2;1-2-3-4;3-1-2-4/h3-4,10-11H,1-2,5-9H2;2H,1,3-4H2;1-2H2

2.1.3 InChI Key

BVCUKLLDEVBJBT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CCN.C=CCNCCCNCC=C.C(CCl)Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Trc101

2.3 Create Date

2019-04-21

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₉Cl₂N₃
Molecular Weight	310.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	309.1738533 g/mol
Monoisotopic Mass	309.1738533 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	111
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	3

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