4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol

C12H17NO3 — CID 103953918

IUPAC4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
SMILESCC1(NCc2ccc(O)c(O)c2O)CCC1
InChIInChI=1S/C12H17NO3/c1-12(5-2-6-12)13-7-8-3-4-9(14)11(16)10(8)15/h3-4,13-16H,2,5-7H2,1H3
InChIKeyUTVFOAUCXRQYIJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.84
Rot. Bonds3

About 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol

4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol (PubChem CID 103953918) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
PubChem CID103953918
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
SMILESCC1(NCc2ccc(O)c(O)c2O)CCC1
InChIInChI=1S/C12H17NO3/c1-12(5-2-6-12)13-7-8-3-4-9(14)11(16)10(8)15/h3-4,13-16H,2,5-7H2,1H3
InChIKeyUTVFOAUCXRQYIJ-UHFFFAOYSA-N
XLogP1.84
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2-diol
CID 115978825
2-methyl-6-[[(1-methylcyclopropyl)amino]methyl]phenol
CID 115907268
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947
2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid
CID 115461860
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
2-methoxy-6-[[(1-methylcyclopropyl)amino]methyl]phenol
CID 115635052
N-[(4-bromo-2-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765891
N-[(2,5-dimethylphenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765888
3-methoxy-4-[[(1-methylcyclobutyl)amino]methyl]aniline
CID 107208544
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
4-(hydrazinylmethyl)benzene-1,2,3-triol;methanol
CID 90472349

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol (CID 103953918) is 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol is CC1(NCc2ccc(O)c(O)c2O)CCC1.
What is the InChIKey of 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol?
The InChIKey is UTVFOAUCXRQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(5-2-6-12)13-7-8-3-4-9(14)11(16)10(8)15/h3-4,13-16H,2,5-7H2,1H3.
What are the key properties of 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol?
4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol has a molecular weight of 223.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).