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

C14H16BrNO3 — CID 111468701

IUPAC4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
SMILESCC(O)(CNCc1cc(Br)ccc1O)c1ccco1
InChIInChI=1S/C14H16BrNO3/c1-14(18,13-3-2-6-19-13)9-16-8-10-7-11(15)4-5-12(10)17/h2-7,16-18H,8-9H2,1H3
InChIKeyMJOQOXRLJHVRQX-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.74
Rot. Bonds5

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

4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol (PubChem CID 111468701) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
PubChem CID111468701
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
SMILESCC(O)(CNCc1cc(Br)ccc1O)c1ccco1
InChIInChI=1S/C14H16BrNO3/c1-14(18,13-3-2-6-19-13)9-16-8-10-7-11(15)4-5-12(10)17/h2-7,16-18H,8-9H2,1H3
InChIKeyMJOQOXRLJHVRQX-UHFFFAOYSA-N
XLogP2.74
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.74
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

1-[(2,3-dichlorophenyl)methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468634
2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]-6-methylpyridin-3-ol
CID 111468723
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856
2-(furan-2-yl)-1-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 111468670
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
CID 111468654
2-(furan-2-yl)-1-[(4-methoxyphenyl)methylamino]propan-2-ol
CID 111468637
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
4-bromo-2-[[[1-(furan-2-yl)-2-hydroxyethyl]amino]methyl]phenol
CID 111470423
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468736
2-(furan-2-yl)-1-(3-phenylprop-2-enylamino)propan-2-ol
CID 111468728
2-(furan-2-yl)-1-[(4-piperidin-1-ylphenyl)methylamino]propan-2-ol
CID 111468727
4-bromo-2-[[(2-methylpropan-2-yl)oxyamino]methyl]phenol
CID 107737979

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol (CID 111468701) is 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol is CC(O)(CNCc1cc(Br)ccc1O)c1ccco1.
What is the InChIKey of 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol?
The InChIKey is MJOQOXRLJHVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(18,13-3-2-6-19-13)9-16-8-10-7-11(15)4-5-12(10)17/h2-7,16-18H,8-9H2,1H3.
What are the key properties of 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol?
4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol has a molecular weight of 326.19 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol is sourced from PubChem (CID 111468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).