N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide

C11H14N2O3 — CID 89211405

IUPACN-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(C)C(N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-7(10(12)11(14)15)8-3-5-9(6-4-8)13(2)16/h3-7,10H,2,12H2,1H3,(H,14,15)
InChIKeySUHAYOVIOPZZDT-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.04
Rot. Bonds4

About N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide

N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide (PubChem CID 89211405) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide
PubChem CID89211405
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(C)C(N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-7(10(12)11(14)15)8-3-5-9(6-4-8)13(2)16/h3-7,10H,2,12H2,1H3,(H,14,15)
InChIKeySUHAYOVIOPZZDT-UHFFFAOYSA-N
XLogP1.04
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
CID 121216127
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
(2S)-2-amino-3-(4-fluoro-3,5-diformylphenyl)butanoic acid
CID 87406130
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
2-amino-3-(5-chlorothiophen-3-yl)butanoic acid
CID 164662267
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide?
The IUPAC name of N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide (CID 89211405) is N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide.
What is the SMILES notation for N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide?
The canonical SMILES for N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide is C=[N+]([O-])c1ccc(C(C)C(N)C(=O)O)cc1.
What is the InChIKey of N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide?
The InChIKey is SUHAYOVIOPZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(10(12)11(14)15)8-3-5-9(6-4-8)13(2)16/h3-7,10H,2,12H2,1H3,(H,14,15).
What are the key properties of N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide?
N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide has a molecular weight of 222.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide is sourced from PubChem (CID 89211405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).