CAS 42042-71-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(propan-2-ylamino)butan-1-ol

2.1.2 InChI

InChI=1S/C7H17NO/c1-7(2)8-5-3-4-6-9/h7-9H,3-6H2,1-2H3

2.1.3 InChI Key

IPLWOCGPIGUXOR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)NCCCCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42042-71-7

2. 4-(propan-2-ylamino)butan-1-ol

3. 4-(isopropylamino)-1-butanol

4. 4-[(propan-2-yl)amino]butan-1-ol

5. Mfcd14708173

6. 4-(isopropyl Amino)butan-1-ol

7. Schembl104210

8. 4-hydroxy-n-isopropylbutylamine

9. Dtxsid70513753

10. Amy10379

11. Bcp16963

12. Cs-m3069

13. Zinc39347528

14. Akos005302345

15. Ds-9159

16. Sy054140

17. Db-123102

18. I0756

19. F10470

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₇NO
Molecular Weight	131.22 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	131.131014166 g/mol
Monoisotopic Mass	131.131014166 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	54.9
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	1

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