2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol

C15H14BrCl2NO — CID 81359211

IUPAC2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
SMILESC[C@H](NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-9(10-2-4-12(16)5-3-10)19-8-11-6-13(17)7-14(18)15(11)20/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1
InChIKeyVQNHKZUEIHYGDP-VIFPVBQESA-N
MW375.09 g/mol
LogP5.31
Rot. Bonds4

About 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol

2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol (PubChem CID 81359211) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
PubChem CID81359211
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
SMILESC[C@H](NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrCl2NO/c1-9(10-2-4-12(16)5-3-10)19-8-11-6-13(17)7-14(18)15(11)20/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1
InChIKeyVQNHKZUEIHYGDP-VIFPVBQESA-N
XLogP5.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.31
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

2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103854969
2,4-dichloro-6-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenol
CID 81380179
(1S)-1-(4-bromophenyl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 81354018
(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
CID 81359257
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol (CID 81359211) is 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol is C[C@H](NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol?
The InChIKey is VQNHKZUEIHYGDP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-9(10-2-4-12(16)5-3-10)19-8-11-6-13(17)7-14(18)15(11)20/h2-7,9,19-20H,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol?
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol has a molecular weight of 375.09 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 81359211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).