4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol

C12H19NO3 — CID 103953204

IUPAC4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
SMILESCCCC(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C12H19NO3/c1-3-4-8(2)13-7-9-5-6-10(14)12(16)11(9)15/h5-6,8,13-16H,3-4,7H2,1-2H3
InChIKeyVNXGOODLNCFRBK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.08
Rot. Bonds5

About 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol

4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol (PubChem CID 103953204) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
PubChem CID103953204
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
SMILESCCCC(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C12H19NO3/c1-3-4-8(2)13-7-9-5-6-10(14)12(16)11(9)15/h5-6,8,13-16H,3-4,7H2,1-2H3
InChIKeyVNXGOODLNCFRBK-UHFFFAOYSA-N
XLogP2.08
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.08
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'}

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Related Compounds

4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953068
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol
CID 103953592
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730923
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
N-ethyl-N-methyl-2-[(2,3,4-trihydroxyphenyl)methylamino]propanamide
CID 107731050
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730940

Frequently Asked Questions

What is the IUPAC name of 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol (CID 103953204) is 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol is CCCC(C)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol?
The InChIKey is VNXGOODLNCFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-8(2)13-7-9-5-6-10(14)12(16)11(9)15/h5-6,8,13-16H,3-4,7H2,1-2H3.
What are the key properties of 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol?
4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol has a molecular weight of 225.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).