(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol

C13H19ClN2O2 — CID 10016003

IUPAC(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)/C=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-10(2)15-7-13(17)8-16-18-9-11-3-5-12(14)6-4-11/h3-6,8,10,13,15,17H,7,9H2,1-2H3/b16-8+/t13-/m0/s1
InChIKeyWXEOZMFWXCRCPP-MJOIQJIUSA-N
MW270.76 g/mol
LogP2.20
Rot. Bonds7

About (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol

(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 10016003) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol
PubChem CID10016003
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)/C=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-10(2)15-7-13(17)8-16-18-9-11-3-5-12(14)6-4-11/h3-6,8,10,13,15,17H,7,9H2,1-2H3/b16-8+/t13-/m0/s1
InChIKeyWXEOZMFWXCRCPP-MJOIQJIUSA-N
XLogP2.20
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol (CID 10016003) is (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)/C=N/OCc1ccc(Cl)cc1.
What is the InChIKey of (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is WXEOZMFWXCRCPP-MJOIQJIUSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-10(2)15-7-13(17)8-16-18-9-11-3-5-12(14)6-4-11/h3-6,8,10,13,15,17H,7,9H2,1-2H3/b16-8+/t13-/m0/s1.
What are the key properties of (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol?
(1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 270.76 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S)-1-[(4-chlorophenyl)methoxyimino]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 10016003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).