4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol

C15H19NO4 — CID 107730421

IUPAC4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
SMILESCC(CCc1ccco1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C15H19NO4/c1-10(4-6-12-3-2-8-20-12)16-9-11-5-7-13(17)15(19)14(11)18/h2-3,5,7-8,10,16-19H,4,6,9H2,1H3
InChIKeyLBAZLECBFMDIQQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.51
Rot. Bonds6

About 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol

4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol (PubChem CID 107730421) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
PubChem CID107730421
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
SMILESCC(CCc1ccco1)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C15H19NO4/c1-10(4-6-12-3-2-8-20-12)16-9-11-5-7-13(17)15(19)14(11)18/h2-3,5,7-8,10,16-19H,4,6,9H2,1H3
InChIKeyLBAZLECBFMDIQQ-UHFFFAOYSA-N
XLogP2.51
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[4-(furan-2-yl)butan-2-ylamino]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-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953204
N-[(2,5-difluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43312742
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
CID 103246843
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032802
N-but-2-ynyl-4-(furan-2-yl)butan-2-amine
CID 62311547
4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
2-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]phenol
CID 43205349
4-(furan-2-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 43182405
N-(furan-2-ylmethyl)-4-phenylbutan-2-amine
CID 3156796
N-butyl-4-(furan-2-yl)butan-2-amine
CID 43182419
4-(furan-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]butan-2-amine
CID 62322509

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol (CID 107730421) is 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol is CC(CCc1ccco1)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol?
The InChIKey is LBAZLECBFMDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(4-6-12-3-2-8-20-12)16-9-11-5-7-13(17)15(19)14(11)18/h2-3,5,7-8,10,16-19H,4,6,9H2,1H3.
What are the key properties of 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol?
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol has a molecular weight of 277.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).