2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol

C15H15BrClNO — CID 114318274

IUPAC2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
SMILESC[C@H](NCc1c(O)cccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H15BrClNO/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19/h2-8,10,18-19H,9H2,1H3/t10-/m0/s1
InChIKeyNDEXGFNHAFWVTL-JTQLQIEISA-N
MW340.65 g/mol
LogP4.66
Rot. Bonds4

About 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol

2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol (PubChem CID 114318274) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
PubChem CID114318274
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
SMILESC[C@H](NCc1c(O)cccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H15BrClNO/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19/h2-8,10,18-19H,9H2,1H3/t10-/m0/s1
InChIKeyNDEXGFNHAFWVTL-JTQLQIEISA-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-(3-bromophenyl)-N-[(2-chloro-6-methoxyphenyl)methyl]ethanamine
CID 104816085
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
2-[1-(3-bromophenyl)ethylamino]-1-(2-chlorophenyl)ethanol
CID 60970927
(1R)-1-(3-bromophenyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]ethanamine
CID 82764872
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81382627

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol?
The IUPAC name of 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol (CID 114318274) is 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol.
What is the SMILES notation for 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol?
The canonical SMILES for 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol is C[C@H](NCc1c(O)cccc1Cl)c1cccc(Br)c1.
What is the InChIKey of 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol?
The InChIKey is NDEXGFNHAFWVTL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19/h2-8,10,18-19H,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol?
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-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-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol is sourced from PubChem (CID 114318274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).