CAS 83728-78-3

1 2D Structure

CAS 83728-78-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(ethylamino)butan-1-ol

2.1.2 InChI

InChI=1S/C6H15NO/c1-3-6(5-8)7-4-2/h6-8H,3-5H2,1-2H3/t6-/m0/s1

2.1.3 InChI Key

BMTAVLCPOPFWKR-LURJTMIESA-N

2.1.4 Canonical SMILES

CCC(CO)NCC

2.1.5 Isomeric SMILES

CC[C@@H](CO)NCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83728-78-3

2. (2s)-2-(ethylamino)butan-1-ol

3. (s)-2-(ethylamino)-1-butanol

4. Schembl10282575

5. Dtxsid60654523

6. Zinc6411921

7. Mfcd12756178

8. Akos006346584

9. Am807033

10. As-31195

11. Cs-0210509

12. 728e783

2.3 Create Date

2009-05-30

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₅NO
Molecular Weight	117.19 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	117.115364102 g/mol
Monoisotopic Mass	117.115364102 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	47.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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