CAS 1628836-08-7

1 2D Structure

CAS 1628836-08-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-2-amino-6-(4-nitrophenyl)-1-phenylhex-5-yn-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C18H18N2O3.ClH/c19-17(18(21)15-7-2-1-3-8-15)9-5-4-6-14-10-12-16(13-11-14)20(22)23;/h1-3,7-8,10-13,17-18,21H,5,9,19H2;1H/t17-,18-;/m1./s1

2.1.3 InChI Key

DQQDOIRBXSOVJT-JAXOOIEVSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C(CCC#CC2=CC=C(C=C2)[N+](=O)[O-])N)O.Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H]([C@@H](CCC#CC2=CC=C(C=C2)[N+](=O)[O-])N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1628836-08-7

2.3 Create Date

2014-12-31

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉ClN₂O₃
Molecular Weight	346.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	92.1
Heavy Atom Count	24
Formal Charge	0
Complexity	434
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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