4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol

C15H16BrNO2 — CID 60735142

IUPAC4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccc(Br)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H16BrNO2/c1-10(14-7-6-13(18)8-15(14)19)17-9-11-2-4-12(16)5-3-11/h2-8,10,17-19H,9H2,1H3
InChIKeyYQGRJMYSAJLJQK-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.71
Rot. Bonds4

About 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol

4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 60735142) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID60735142
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccc(Br)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H16BrNO2/c1-10(14-7-6-13(18)8-15(14)19)17-9-11-2-4-12(16)5-3-11/h2-8,10,17-19H,9H2,1H3
InChIKeyYQGRJMYSAJLJQK-UHFFFAOYSA-N
XLogP3.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-(2,4-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567781
4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
CID 55029885
4-[1-[(4-ethylphenyl)methylamino]ethyl]-3-fluorophenol
CID 107715500
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
CID 43695780
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
N-[(4-bromophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60659010

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol (CID 60735142) is 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol is CC(NCc1ccc(Br)cc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is YQGRJMYSAJLJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10(14-7-6-13(18)8-15(14)19)17-9-11-2-4-12(16)5-3-11/h2-8,10,17-19H,9H2,1H3.
What are the key properties of 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol?
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 322.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 60735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).