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

C10H15ClN2O4 — CID 171217299

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O4.ClH/c11-9(2-1-5-13)8-6-7(12(15)16)3-4-10(8)14;/h3-4,6,9,13-14H,1-2,5,11H2;1H/t9-;/m0./s1
InChIKeyAUUBXIBJCTYIFV-FVGYRXGTSA-N
MW262.69 g/mol
LogP1.49
Rot. Bonds5

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

2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride (PubChem CID 171217299) has the molecular formula C10H15ClN2O4 and a molecular weight of 262.69 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
PubChem CID171217299
Molecular FormulaC10H15ClN2O4
Molecular Weight262.69 g/mol
Exact Mass262.07
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O4.ClH/c11-9(2-1-5-13)8-6-7(12(15)16)3-4-10(8)14;/h3-4,6,9,13-14H,1-2,5,11H2;1H/t9-;/m0./s1
InChIKeyAUUBXIBJCTYIFV-FVGYRXGTSA-N
XLogP1.49
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride (CID 171217299) is 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride is Cl.N[C@@H](CCCO)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride?
The InChIKey is AUUBXIBJCTYIFV-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14N2O4.ClH/c11-9(2-1-5-13)8-6-7(12(15)16)3-4-10(8)14;/h3-4,6,9,13-14H,1-2,5,11H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride?
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride has a molecular weight of 262.69 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171217299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).