2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride

C9H13Cl2NO — CID 175670800

IUPAC2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](C)N)cc1Cl.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-5-3-9(12)7(6(2)11)4-8(5)10;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m1./s1
InChIKeyJUQQHOGIODPMMV-FYZOBXCZSA-N
MW222.11 g/mol
LogP2.80
Rot. Bonds1

About 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride

2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride (PubChem CID 175670800) has the molecular formula C9H13Cl2NO and a molecular weight of 222.11 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
PubChem CID175670800
Molecular FormulaC9H13Cl2NO
Molecular Weight222.11 g/mol
Exact Mass221.04
IUPAC Name2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](C)N)cc1Cl.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-5-3-9(12)7(6(2)11)4-8(5)10;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m1./s1
InChIKeyJUQQHOGIODPMMV-FYZOBXCZSA-N
XLogP2.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.80
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-(2-amino-1-hydroxypropyl)-4-chloro-5-methylphenol
CID 84681407
2-[(1S)-1-aminoethyl]-4,5-dichlorophenol
CID 96708426
4-chloro-5-methyl-2-propan-2-ylphenol
CID 160599975
5-amino-2-[(1R)-1-aminoethyl]-4-chlorophenol
CID 130770948
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
CID 130634457
4-chloro-5-methylbenzene-1,2-diol
CID 23510503
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
CID 55255941
4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
2-amino-1-(4,5-dichloro-2-methylphenyl)propan-1-ol
CID 84796743
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride (CID 175670800) is 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride is Cc1cc(O)c([C@@H](C)N)cc1Cl.Cl.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride?
The InChIKey is JUQQHOGIODPMMV-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c1-5-3-9(12)7(6(2)11)4-8(5)10;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride?
2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride has a molecular weight of 222.11 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride is sourced from PubChem (CID 175670800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).