CAS 38177-98-9

1 2D Structure

CAS 38177-98-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-amino-2-methylphenyl)ethanone

2.1.2 InChI

InChI=1S/C9H11NO/c1-6-5-8(10)3-4-9(6)7(2)11/h3-5H,10H2,1-2H3

2.1.3 InChI Key

RUHKTMSHDAAPRH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)N)C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 38177-98-9

2. 1-(4-amino-2-methylphenyl)ethan-1-one

3. Ethanone, 1-(4-amino-2-methylphenyl)- (9ci)

4. 4-amino-2-methylacetophenone

5. Schembl837484

6. Dtxsid20557329

7. Zinc34246979

8. 1-(4-amino-2-methyl-phenyl)ethanone

9. Akos013465786

10. Cs-0308418

11. 177a989

12. A824037

13. Z1526503369

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO
Molecular Weight	149.19 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	149.084063974 g/mol
Monoisotopic Mass	149.084063974 g/mol
Topological Polar Surface Area	43.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	156
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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