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114413-77-3 | 1,3-Benzodioxole-5-methanamine, N-cyclopentyl-
CAS No: 114413-77-3 Catalog No: AG000B9W MDL No:MFCD01468985
Product Description
Catalog Number:
AG000B9W
Chemical Name:
1,3-Benzodioxole-5-methanamine, N-cyclopentyl-
CAS Number:
114413-77-3
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
MDL Number:
MFCD01468985
IUPAC Name:
N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
InChI:
InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
InChI Key:
LOYZMUZNAPZSOX-UHFFFAOYSA-N
SMILES:
C1CCC(C1)NCc1ccc2c(c1)OCO2
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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