3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride

C12H19ClN2O4 — CID 171262914

IUPAC3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-3-7(2)12(16)11(13)9-6-8(15)4-5-10(9)14(17)18;/h4-7,11-12,15-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m1./s1
InChIKeyWVPZJXRBIIMJDM-QTXTXVRVSA-N
MW290.75 g/mol
LogP2.13
Rot. Bonds5

About 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride

3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride (PubChem CID 171262914) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
PubChem CID171262914
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-3-7(2)12(16)11(13)9-6-8(15)4-5-10(9)14(17)18;/h4-7,11-12,15-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m1./s1
InChIKeyWVPZJXRBIIMJDM-QTXTXVRVSA-N
XLogP2.13
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride (CID 171262914) is 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride is CCC(C)[C@H](O)[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride?
The InChIKey is WVPZJXRBIIMJDM-QTXTXVRVSA-N. The full InChI is InChI=1S/C12H18N2O4.ClH/c1-3-7(2)12(16)11(13)9-6-8(15)4-5-10(9)14(17)18;/h4-7,11-12,15-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m1./s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride?
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171262914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).