4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol

C12H20N2O3 — CID 173195859

IUPAC4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol
SMILESCC(C)[C@H](CO)Nc1c(CN)ccc(O)c1O
InChIInChI=1S/C12H20N2O3/c1-7(2)9(6-15)14-11-8(5-13)3-4-10(16)12(11)17/h3-4,7,9,14-17H,5-6,13H2,1-2H3/t9-/m0/s1
InChIKeyKGLGNQXNGPIOTM-VIFPVBQESA-N
MW240.30 g/mol
LogP0.99
Rot. Bonds5

About 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol

4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol (PubChem CID 173195859) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol.

Molecular Properties

Compound Name4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol
PubChem CID173195859
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol
SMILESCC(C)[C@H](CO)Nc1c(CN)ccc(O)c1O
InChIInChI=1S/C12H20N2O3/c1-7(2)9(6-15)14-11-8(5-13)3-4-10(16)12(11)17/h3-4,7,9,14-17H,5-6,13H2,1-2H3/t9-/m0/s1
InChIKeyKGLGNQXNGPIOTM-VIFPVBQESA-N
XLogP0.99
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Hydroxyanilino)methyl]benzene-1,2-diol
CID 21321401
4-[(3-Hydroxyanilino)methyl]benzene-1,2-diol
CID 21321421
4-Amino-5-[2-(propan-2-ylamino)ethyl]benzene-1,2-diol
CID 90677983
4-(Dimethylamino)-2-(4-fluorophenyl)-1,4-dihydroquinoline-7,8-diol
CID 68321441
3-(2-Hydroxyethylamino)-4-methylphenol
CID 19042667
1H-1-benzazepine-7,8-diol
CID 20635031
2-(2-Hydroxy-6-methylanilino)-6-methoxyhexanenitrile
CID 20719095
3-(Benzylamino)benzene-1,2-diol
CID 21321441
Indoline-6,7-Diol
CID 21889191
3-(4-Hydroxybutylamino)benzene-1,2-diol
CID 54456176
3-(Butylamino)-4-[1-(ethylamino)-2-hydroxyethyl]phenol
CID 57249904
3-amino-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 68122205

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol?
The IUPAC name of 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol (CID 173195859) is 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol.
What is the SMILES notation for 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol?
The canonical SMILES for 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol is CC(C)[C@H](CO)Nc1c(CN)ccc(O)c1O.
What is the InChIKey of 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol?
The InChIKey is KGLGNQXNGPIOTM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-7(2)9(6-15)14-11-8(5-13)3-4-10(16)12(11)17/h3-4,7,9,14-17H,5-6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol?
4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol has a molecular weight of 240.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol is sourced from PubChem (CID 173195859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).