2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol

C17H20BrNO2 — CID 154877813

IUPAC2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol
SMILESCCCN(Cc1ccccc1O)Cc1cccc(O)c1Br
InChIInChI=1S/C17H20BrNO2/c1-2-10-19(11-13-6-3-4-8-15(13)20)12-14-7-5-9-16(21)17(14)18/h3-9,20-21H,2,10-12H2,1H3
InChIKeyYBFPYPXUGATWSK-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.27
Rot. Bonds6

About 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol

2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol (PubChem CID 154877813) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol
PubChem CID154877813
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol
SMILESCCCN(Cc1ccccc1O)Cc1cccc(O)c1Br
InChIInChI=1S/C17H20BrNO2/c1-2-10-19(11-13-6-3-4-8-15(13)20)12-14-7-5-9-16(21)17(14)18/h3-9,20-21H,2,10-12H2,1H3
InChIKeyYBFPYPXUGATWSK-UHFFFAOYSA-N
XLogP4.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 78924660
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
2-bromo-3-hexadecylphenol
CID 141212813
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol
CID 67015131
2-[[ethyl(propyl)amino]methyl]-6-fluorophenol
CID 112616084
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
2-[[2-(dipropylamino)phenyl]methyl]phenol
CID 174733371
2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol
CID 67015156
2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide
CID 82986387

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol?
The IUPAC name of 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol (CID 154877813) is 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol?
The canonical SMILES for 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol is CCCN(Cc1ccccc1O)Cc1cccc(O)c1Br.
What is the InChIKey of 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol?
The InChIKey is YBFPYPXUGATWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-10-19(11-13-6-3-4-8-15(13)20)12-14-7-5-9-16(21)17(14)18/h3-9,20-21H,2,10-12H2,1H3.
What are the key properties of 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol?
2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol has a molecular weight of 350.26 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol is sourced from PubChem (CID 154877813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).