2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol

C16H18BrNO — CID 81350041

IUPAC2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1ccc([C@@H](C)NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO/c1-11-6-8-13(9-7-11)12(2)18-10-14-4-3-5-15(17)16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1
InChIKeyMSWIJUJAQQFTNC-GFCCVEGCSA-N
MW320.23 g/mol
LogP4.31
Rot. Bonds4

About 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol

2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol (PubChem CID 81350041) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
PubChem CID81350041
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1ccc([C@@H](C)NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO/c1-11-6-8-13(9-7-11)12(2)18-10-14-4-3-5-15(17)16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1
InChIKeyMSWIJUJAQQFTNC-GFCCVEGCSA-N
XLogP4.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.31
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

4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile
CID 61390878
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
2-methyl-6-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 115904447
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
N-[(2-cyclopropylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79889045
2-methoxy-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367015
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol (CID 81350041) is 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol is Cc1ccc([C@@H](C)NCc2cccc(Br)c2O)cc1.
What is the InChIKey of 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is MSWIJUJAQQFTNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-6-8-13(9-7-11)12(2)18-10-14-4-3-5-15(17)16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol?
2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 320.23 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 81350041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).