2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride

C8H11ClN2O3 — CID 171217252

IUPAC2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
SMILESC[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C8H10N2O3.ClH/c1-5(9)7-4-6(10(12)13)2-3-8(7)11;/h2-5,11H,9H2,1H3;1H/t5-;/m0./s1
InChIKeyAMTWILMTMMCRNN-JEDNCBNOSA-N
MW218.64 g/mol
LogP1.74
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride

2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride (PubChem CID 171217252) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
PubChem CID171217252
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
SMILESC[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C8H10N2O3.ClH/c1-5(9)7-4-6(10(12)13)2-3-8(7)11;/h2-5,11H,9H2,1H3;1H/t5-;/m0./s1
InChIKeyAMTWILMTMMCRNN-JEDNCBNOSA-N
XLogP1.74
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol
CID 14248925
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride (CID 171217252) is 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride is C[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride?
The InChIKey is AMTWILMTMMCRNN-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H10N2O3.ClH/c1-5(9)7-4-6(10(12)13)2-3-8(7)11;/h2-5,11H,9H2,1H3;1H/t5-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride?
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride has a molecular weight of 218.64 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).