MolPort-000-891-928

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-methylphenoxy)aniline

2.1.2 InChI

InChI=1S/C13H13NO/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h2-9H,14H2,1H3

2.1.3 InChI Key

FIOLZDYDNLDKJZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC=C1)OC2=CC=CC=C2N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 60287-67-4

2. 2-(m-tolyloxy)aniline

3. 2-m-tolyloxy-phenylamine

4. 2-m-tolyloxyphenylamine

5. Mls000565146

6. Schembl1177872

7. Chembl1340756

8. Dtxsid10366189

9. Hms2441b19

10. Albb-005569

11. Zinc2533920

12. Stk501048

13. Akos000215230

14. Smr000152359

15. Cs-0220397

16. En300-06558

17. J-505814

18. Z56928639

2.3 Create Date

2005-07-14

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO
Molecular Weight	199.25 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	199.099714038 g/mol
Monoisotopic Mass	199.099714038 g/mol
Topological Polar Surface Area	35.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	195
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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