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CAS 61477-40-5

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CHEMISTRY

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Chemistry

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Also known as: 61477-40-5, (3r)-3-aminobutan-1-ol, (r)-3-amino-1-butanol, (3r)-3-amino-1-butanol, (r)-3-amino-butan-1-ol, 1-butanol, 3-amino-, (r)-

Molecular Formula

C₄H₁₁NO

Molecular Weight

89.14 g/mol

InChI Key

AGMZSYQMSHMXLT-SCSAIBSYSA-N

CAS 61477-40-5

1 2D Structure

CAS 61477-40-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-aminobutan-1-ol

2.1.2 InChI

InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1

2.1.3 InChI Key

AGMZSYQMSHMXLT-SCSAIBSYSA-N

2.1.4 Canonical SMILES

CC(CCO)N

2.1.5 Isomeric SMILES

C[C@H](CCO)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61477-40-5

2. (3r)-3-aminobutan-1-ol

3. (r)-3-amino-1-butanol

4. (3r)-3-amino-1-butanol

5. (r)-3-amino-butan-1-ol

6. 1-butanol, 3-amino-, (r)-

7. R-3-amino-1-butanol

8. (r,s)-3-amino-butan-1-ol

9. Dtxsid30432476

10. Bcp01279

11. Zinc2530278

12. Am9719

13. Mfcd13184351

14. Akos015854097

15. Cs-w013746

16. Gs-3850

17. C3441

18. A15693

19. W-204235

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄H₁₁NO
Molecular Weight	89.14 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	89.084063974 g/mol
Monoisotopic Mass	89.084063974 g/mol
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	30.7
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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