Temporary LOTUS id | LTS0162564 |
Name | N-methyltyramine |
Canonical SMILES | CNCCc1ccc(O)cc1 |
2D SMILES | CNCCc1ccc(O)cc1 |
IUPAC name | 4-[2-(methylamino)ethyl]phenol |
InChI | InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 |
InChIKey | AXVZFRBSCNEKPQ-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | c1ccccc1 |
Pathway | Superclass | Class |
Alkaloids | Tyrosine alkaloids | Phenylethylamines |
Total atom number | 24 |
Heavy atom number | 11 |
Bond count | 11 |
Number of carbons | 9 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1 |
Alogp | 1.42 |
Alogp2 | 2.02 |
Apol | 26.4103 |
Bpol | 14.8717 |
EccentricConnectivityIndexDescriptor | 129 |
FmfDescriptor | 0.5455 |
Fsp3 | 0.3333 |
FragmentComplexityDescriptor | 466.02 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 174 |
Xlogp | 1.286 |
ZagrebIndex | 48 |
TopoPSA | 32.26 |