(3-methylphenyl) N-methylcarbamate
C₉H₁₁NO₂·165.190 g/mol·CID 14322
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
165.190g/mol
Exact Mass
165.078979Da
Monoisotopic Mass
165.078979Da
XLogP
1.7
Polar Surface Area
38.3Ų
Complexity
159
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
2
Rotatable Bonds
2
Heavy Atoms
12
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 165.2 g/mol
MW ≤ 500
✓ 1.7
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH411Toxic to aquatic life with long lasting effectsH301Toxic if swallowedH311Toxic in contact with skinH371May cause damage to organsH373May causes damage to organs through prolonged or repeated exposure
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
Isomers8 compounds with formula C₉H₁₁NO₂
(2S)-2-amino-3-phenylpropanoic acid
CID 6140 · 165.2 g/mol
ethyl 4-aminobenzoate
CID 2337 · 165.2 g/mol
methyl 2-(methylamino)benzoate
CID 6826 · 165.2 g/mol
2-ethoxybenzamide
CID 3282 · 165.2 g/mol
(2R)-2-amino-3-phenylpropanoic acid
CID 71567 · 165.2 g/mol
N-(4-methoxyphenyl)acetamide
CID 5827 · 165.2 g/mol
ethyl 2-aminobenzoate
CID 6877 · 165.2 g/mol
2-amino-3-phenylpropanoic acid
CID 994 · 165.2 g/mol