4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol

C15H16ClNO2 — CID 28649171

IUPAC4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
SMILESC[C@H](NCc1ccc(O)cc1O)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-10(13-4-2-3-5-14(13)16)17-9-11-6-7-12(18)8-15(11)19/h2-8,10,17-19H,9H2,1H3/t10-/m0/s1
InChIKeyZDWOFJBNAAWUKK-JTQLQIEISA-N
MW277.75 g/mol
LogP3.60
Rot. Bonds4

About 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol

4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol (PubChem CID 28649171) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
PubChem CID28649171
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
SMILESC[C@H](NCc1ccc(O)cc1O)c1ccccc1Cl
InChIInChI=1S/C15H16ClNO2/c1-10(13-4-2-3-5-14(13)16)17-9-11-6-7-12(18)8-15(11)19/h2-8,10,17-19H,9H2,1H3/t10-/m0/s1
InChIKeyZDWOFJBNAAWUKK-JTQLQIEISA-N
XLogP3.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.60
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

(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43181373
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377623
4-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685905
2-[1-[(2-chlorophenyl)methylamino]ethyl]-5-fluorophenol
CID 63065290

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol (CID 28649171) is 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol is C[C@H](NCc1ccc(O)cc1O)c1ccccc1Cl.
What is the InChIKey of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol?
The InChIKey is ZDWOFJBNAAWUKK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-10(13-4-2-3-5-14(13)16)17-9-11-6-7-12(18)8-15(11)19/h2-8,10,17-19H,9H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol?
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol has a molecular weight of 277.75 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 28649171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).