N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide

C17H19NO2 — CID 6989437

IUPACN-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide
SMILESCC(C)([C@H](O)c1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C17H19NO2/c1-17(2,16(19)15-11-7-4-8-12-15)18(20)13-14-9-5-3-6-10-14/h3-13,16,19H,1-2H3/b18-13-/t16-/m1/s1
InChIKeyXBUQGZPNNVSPQQ-OKSBFYSISA-N
MW269.34 g/mol
LogP3.13
Rot. Bonds4

About N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide

N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide (PubChem CID 6989437) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide
PubChem CID6989437
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide
SMILESCC(C)([C@H](O)c1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C17H19NO2/c1-17(2,16(19)15-11-7-4-8-12-15)18(20)13-14-9-5-3-6-10-14/h3-13,16,19H,1-2H3/b18-13-/t16-/m1/s1
InChIKeyXBUQGZPNNVSPQQ-OKSBFYSISA-N
XLogP3.13
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 23248118
1-phenyl-N-[(1S)-1-phenylethyl]methanimine oxide
CID 11042403
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
1-phenyl-N-propan-2-ylmethanimine oxide
CID 10397124
1-(4-methoxyphenyl)-N-(2-phenylpropan-2-yl)methanimine oxide
CID 3800043
N-(1-oxo-1-phenylpropan-2-yl)-1-phenylmethanimine oxide
CID 135050849
N-(2-methoxy-1-phenylethyl)-1-phenylmethanimine oxide
CID 14642518
2-methyl-2-nitro-1-pyridin-4-ylpropan-1-ol
CID 12946485
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide (CID 6989437) is N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide is CC(C)([C@H](O)c1ccccc1)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The InChIKey is XBUQGZPNNVSPQQ-OKSBFYSISA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,16(19)15-11-7-4-8-12-15)18(20)13-14-9-5-3-6-10-14/h3-13,16,19H,1-2H3/b18-13-/t16-/m1/s1.
What are the key properties of N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide?
N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide has a molecular weight of 269.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]-1-phenylmethanimine oxide is sourced from PubChem (CID 6989437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).