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

C14H21ClN2O4 — CID 171262906

IUPAC3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H20N2O4.ClH/c15-13(14(18)9-4-2-1-3-5-9)11-8-10(17)6-7-12(11)16(19)20;/h6-9,13-14,17-18H,1-5,15H2;1H/t13-,14+;/m1./s1
InChIKeyMVMLOPJHVMJKSB-DFQHDRSWSA-N
MW316.79 g/mol
LogP2.66
Rot. Bonds4

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

3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride (PubChem CID 171262906) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
PubChem CID171262906
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Name3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])[C@@H](O)C1CCCCC1
InChIInChI=1S/C14H20N2O4.ClH/c15-13(14(18)9-4-2-1-3-5-9)11-8-10(17)6-7-12(11)16(19)20;/h6-9,13-14,17-18H,1-5,15H2;1H/t13-,14+;/m1./s1
InChIKeyMVMLOPJHVMJKSB-DFQHDRSWSA-N
XLogP2.66
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.66
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'}

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Related Compounds

3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
(1R,2S)-2-amino-1-cyclohexyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268416
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268414
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261376
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267059
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride (CID 171262906) is 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride is Cl.N[C@H](c1cc(O)ccc1[N+](=O)[O-])[C@@H](O)C1CCCCC1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride?
The InChIKey is MVMLOPJHVMJKSB-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H20N2O4.ClH/c15-13(14(18)9-4-2-1-3-5-9)11-8-10(17)6-7-12(11)16(19)20;/h6-9,13-14,17-18H,1-5,15H2;1H/t13-,14+;/m1./s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride?
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 2.66, 4 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-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171262906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).