[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium

C14H23N2O3+ — CID 7334170

IUPAC[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](C[C@@H](O)c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19/h5-8,10-11,14,17H,9H2,1-4H3/p+1/t14-/m1/s1
InChIKeyQBXUFFXBFPFMPY-CQSZACIVSA-O
MW267.35 g/mol
LogP1.33
Rot. Bonds6

About [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium

[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium (PubChem CID 7334170) has the molecular formula C14H23N2O3+ and a molecular weight of 267.35 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
PubChem CID7334170
Molecular FormulaC14H23N2O3+
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](C[C@@H](O)c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19/h5-8,10-11,14,17H,9H2,1-4H3/p+1/t14-/m1/s1
InChIKeyQBXUFFXBFPFMPY-CQSZACIVSA-O
XLogP1.33
TPSA67.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium?
The IUPAC name of [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium (CID 7334170) is [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium.
What is the SMILES notation for [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium?
The canonical SMILES for [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium is CC(C)[NH+](C[C@@H](O)c1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium?
The InChIKey is QBXUFFXBFPFMPY-CQSZACIVSA-O. The full InChI is InChI=1S/C14H22N2O3/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19/h5-8,10-11,14,17H,9H2,1-4H3/p+1/t14-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium?
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium has a molecular weight of 267.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 7334170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).