2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol

C9H12ClNO2 — CID 130804121

IUPAC2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol
SMILESCOc1ccc(Cl)c(O)c1[C@H](C)N
InChIInChI=1S/C9H12ClNO2/c1-5(11)8-7(13-2)4-3-6(10)9(8)12/h3-5,12H,11H2,1-2H3/t5-/m0/s1
InChIKeyOTJGMFSTJUOXRG-YFKPBYRVSA-N
MW201.65 g/mol
LogP2.07
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol

2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol (PubChem CID 130804121) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol
PubChem CID130804121
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol
SMILESCOc1ccc(Cl)c(O)c1[C@H](C)N
InChIInChI=1S/C9H12ClNO2/c1-5(11)8-7(13-2)4-3-6(10)9(8)12/h3-5,12H,11H2,1-2H3/t5-/m0/s1
InChIKeyOTJGMFSTJUOXRG-YFKPBYRVSA-N
XLogP2.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminopropyl]-6-chloro-3-methoxyphenol
CID 131188057
2-[(1R)-1-aminopropyl]-6-chloro-3-methoxyphenol;hydrochloride
CID 171257502
2-[(1R)-1-amino-3-hydroxypropyl]-6-chloro-3-methoxyphenol
CID 171257518
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
CID 171257550
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674
1-(4-chloro-2,6-dimethoxyphenyl)ethanamine
CID 130139712
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
2-bromo-3-chloro-6-methoxyphenol
CID 84700321
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
2-(2-amino-1-hydroxypropyl)-3-chloro-4-methoxyphenol
CID 84795067
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol (CID 130804121) is 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol is COc1ccc(Cl)c(O)c1[C@H](C)N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol?
The InChIKey is OTJGMFSTJUOXRG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-5(11)8-7(13-2)4-3-6(10)9(8)12/h3-5,12H,11H2,1-2H3/t5-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol?
2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol has a molecular weight of 201.65 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-6-chloro-3-methoxyphenol is sourced from PubChem (CID 130804121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).