4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol

C9H12ClNO — CID 94343743

IUPAC4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
SMILESCN[C@@H](C)c1cc(Cl)ccc1O
InChIInChI=1S/C9H12ClNO/c1-6(11-2)8-5-7(10)3-4-9(8)12/h3-6,11-12H,1-2H3/t6-/m0/s1
InChIKeyUKWAXTOFPBTEHC-LURJTMIESA-N
MW185.65 g/mol
LogP2.33
Rot. Bonds2

About 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol

4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol (PubChem CID 94343743) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
PubChem CID94343743
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
SMILESCN[C@@H](C)c1cc(Cl)ccc1O
InChIInChI=1S/C9H12ClNO/c1-6(11-2)8-5-7(10)3-4-9(8)12/h3-6,11-12H,1-2H3/t6-/m0/s1
InChIKeyUKWAXTOFPBTEHC-LURJTMIESA-N
XLogP2.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.33
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

(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol
CID 828639
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
2-[(1R)-1-(methylamino)ethyl]-4-methylsulfanylphenol
CID 130639898
4-chloro-2-[1-(2,3-dimethylanilino)ethyl]phenol
CID 2947511
4-chloro-2-[1-(4-ethoxyanilino)ethyl]phenol
CID 2948111
4-chloro-2-[1-[(4-methyl-2-pyridinyl)amino]ethyl]phenol
CID 6916152
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol?
The IUPAC name of 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol (CID 94343743) is 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol is CN[C@@H](C)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol?
The InChIKey is UKWAXTOFPBTEHC-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClNO/c1-6(11-2)8-5-7(10)3-4-9(8)12/h3-6,11-12H,1-2H3/t6-/m0/s1.
What are the key properties of 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol?
4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol has a molecular weight of 185.65 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol is sourced from PubChem (CID 94343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).