CAS 91374-22-0

1 2D Structure

CAS 91374-22-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-nitrophenyl)-N,N-dipropylpropanamide

2.1.2 InChI

InChI=1S/C15H22N2O3/c1-4-9-16(10-5-2)15(18)12(3)13-7-6-8-14(11-13)17(19)20/h6-8,11-12H,4-5,9-10H2,1-3H3

2.1.3 InChI Key

WDAJSILZCVZHRZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN(CCC)C(=O)C(C)C1=CC(=CC=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid80694668

2. Akos016003066

3. Bs-42344

4. 2-(3-nitrophenyl)-n,n-dipropyl-propanamide

5. A843817

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂N₂O₃
Molecular Weight	278.35 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	278.16304257 g/mol
Monoisotopic Mass	278.16304257 g/mol
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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