CAS 1307233-93-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexyl N-[amino-(4-aminophenyl)methylidene]carbamate;hydrochloride

2.1.2 InChI

InChI=1S/C14H21N3O2.ClH/c1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11;/h6-9H,2-5,10,15H2,1H3,(H2,16,17,18);1H

2.1.3 InChI Key

YEHXBSOVEPWPSD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCOC(=O)N=C(C1=CC=C(C=C1)N)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1307233-93-7

2. Hexyl N-[amino-(4-aminophenyl)methylidene]carbamate;hydrochloride

3. Hexyl (amino(4-aminophenyl)methylene)carbamate Hydrochloride

4. Hexyl ((4-aminophenyl)(imino)methyl)carbamate Hydrochloride

2.3 Create Date

2015-11-07

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂ClN₃O₂
Molecular Weight	299.79 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	90.7
Heavy Atom Count	20
Formal Charge	0
Complexity	297
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2

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