N-(3,3,5-TRIMETHYLCYCLOHEXYL)MALEAMIC ACID
C₁₃H₂₁NO₃·239.310 g/mol·CID 5826002
IUPAC: (E)-4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
Also known as: RefChem:825733, 637-113-5, 51992-11-1, 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid, NSC164984 (+9 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
239.310g/mol
Exact Mass
239.152144Da
Monoisotopic Mass
239.152144Da
XLogP
2.4
Polar Surface Area
66.4Ų
Complexity
334
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
3
Heavy Atoms
17
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 239.3 g/mol
MW ≤ 500
✓ 2.4
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowed
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C13H21NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)/b5-4+
Isomers8 compounds with formula C₁₃H₂₁NO₃
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 2083 · 239.3 g/mol
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
CID 3762 · 239.3 g/mol
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 123600 · 239.3 g/mol
1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 71213 · 239.3 g/mol
(2S)-1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 3034006 · 239.3 g/mol
1-(4-ethoxy-2,5-dimethoxyphenyl)propan-2-amine
CID 542053 · 239.3 g/mol
2-(3,5-dimethoxy-4-propoxyphenyl)ethanamine
CID 15102790 · 239.3 g/mol
1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 10354230 · 239.3 g/mol