2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol

C15H15BrClNO — CID 78921856

IUPAC2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
SMILESC[C@@H](NCc1cc(Cl)ccc1O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrClNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1
InChIKeyGXQMRGYFFAXSAI-SNVBAGLBSA-N
MW340.65 g/mol
LogP4.66
Rot. Bonds4

About 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol

2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol (PubChem CID 78921856) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
PubChem CID78921856
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
SMILESC[C@@H](NCc1cc(Cl)ccc1O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrClNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1
InChIKeyGXQMRGYFFAXSAI-SNVBAGLBSA-N
XLogP4.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
CID 103748774
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
CID 95274550
4-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43203245

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol (CID 78921856) is 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol is C[C@@H](NCc1cc(Cl)ccc1O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol?
The InChIKey is GXQMRGYFFAXSAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19/h2-8,10,18-19H,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol?
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol has a molecular weight of 340.65 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol is sourced from PubChem (CID 78921856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).