4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol

C13H14BrNO3 — CID 111470423

IUPAC4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol
SMILESOCC(NCc1cc(Br)ccc1O)c1ccco1
InChIInChI=1S/C13H14BrNO3/c14-10-3-4-12(17)9(6-10)7-15-11(8-16)13-2-1-5-18-13/h1-6,11,15-17H,7-8H2
InChIKeyCTHMBCAUAQTOHC-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.57
Rot. Bonds5

About 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol

4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol (PubChem CID 111470423) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol
PubChem CID111470423
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol
SMILESOCC(NCc1cc(Br)ccc1O)c1ccco1
InChIInChI=1S/C13H14BrNO3/c14-10-3-4-12(17)9(6-10)7-15-11(8-16)13-2-1-5-18-13/h1-6,11,15-17H,7-8H2
InChIKeyCTHMBCAUAQTOHC-UHFFFAOYSA-N
XLogP2.57
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
2-[(3-fluorophenyl)methylamino]-2-(furan-2-yl)ethanol
CID 111470567
2-(1,3-benzodioxol-4-ylmethylamino)-2-(furan-2-yl)ethanol
CID 111470467
4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
CID 16783553
4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
CID 111468701
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-(furan-2-yl)ethanol
CID 99850577
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol (CID 111470423) is 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol is OCC(NCc1cc(Br)ccc1O)c1ccco1.
What is the InChIKey of 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol?
The InChIKey is CTHMBCAUAQTOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-3-4-12(17)9(6-10)7-15-11(8-16)13-2-1-5-18-13/h1-6,11,15-17H,7-8H2.
What are the key properties of 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol?
4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol has a molecular weight of 312.16 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol is sourced from PubChem (CID 111470423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).