(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine

C13H18N2O2 — CID 166591693

IUPAC(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
SMILESCCC(C)c1ccc(C(=N\O)/C(C)=N/O)cc1
InChIInChI=1S/C13H18N2O2/c1-4-9(2)11-5-7-12(8-6-11)13(15-17)10(3)14-16/h5-9,16-17H,4H2,1-3H3/b14-10+,15-13-
InChIKeyDOFSFHRXSJJSCJ-BZTGPAQBSA-N
MW234.30 g/mol
LogP3.23
Rot. Bonds4

About (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine

(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine (PubChem CID 166591693) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
PubChem CID166591693
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
SMILESCCC(C)c1ccc(C(=N\O)/C(C)=N/O)cc1
InChIInChI=1S/C13H18N2O2/c1-4-9(2)11-5-7-12(8-6-11)13(15-17)10(3)14-16/h5-9,16-17H,4H2,1-3H3/b14-10+,15-13-
InChIKeyDOFSFHRXSJJSCJ-BZTGPAQBSA-N
XLogP3.23
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(1Z)-1-hydroxyimino-1-(4-propan-2-ylphenyl)propan-2-ylidene]hydroxylamine
CID 135574535
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529
amino 4-butan-2-ylbenzoate
CID 89484351
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
(4-butan-2-ylphenyl)-(furan-3-yl)methanone
CID 43462695
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
(NZ)-N-[(1Z)-1-hydroxyimino-1-(4-propan-2-ylphenyl)hexan-2-ylidene]hydroxylamine
CID 136848910
1-butan-2-yl-4-fluorobenzene
CID 11829648
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine (CID 166591693) is (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine is CCC(C)c1ccc(C(=N\O)/C(C)=N/O)cc1.
What is the InChIKey of (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine?
The InChIKey is DOFSFHRXSJJSCJ-BZTGPAQBSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-9(2)11-5-7-12(8-6-11)13(15-17)10(3)14-16/h5-9,16-17H,4H2,1-3H3/b14-10+,15-13-.
What are the key properties of (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine?
(NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine has a molecular weight of 234.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1E)-1-(4-butan-2-ylphenyl)-1-hydroxyiminopropan-2-ylidene]hydroxylamine is sourced from PubChem (CID 166591693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).