(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine

C13H16ClNO3 — CID 10707121

IUPAC(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)OC[C@H](/C=N/OCc2ccc(Cl)cc2)O1
InChIInChI=1S/C13H16ClNO3/c1-13(2)16-9-12(18-13)7-15-17-8-10-3-5-11(14)6-4-10/h3-7,12H,8-9H2,1-2H3/b15-7+/t12-/m0/s1
InChIKeySNHLBKXJCIEAAB-QNKXHIPISA-N
MW269.73 g/mol
LogP2.99
Rot. Bonds4

About (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine

(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (PubChem CID 10707121) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
PubChem CID10707121
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)OC[C@H](/C=N/OCc2ccc(Cl)cc2)O1
InChIInChI=1S/C13H16ClNO3/c1-13(2)16-9-12(18-13)7-15-17-8-10-3-5-11(14)6-4-10/h3-7,12H,8-9H2,1-2H3/b15-7+/t12-/m0/s1
InChIKeySNHLBKXJCIEAAB-QNKXHIPISA-N
XLogP2.99
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
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 (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The IUPAC name of (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (CID 10707121) is (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is CC1(C)OC[C@H](/C=N/OCc2ccc(Cl)cc2)O1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The InChIKey is SNHLBKXJCIEAAB-QNKXHIPISA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2)16-9-12(18-13)7-15-17-8-10-3-5-11(14)6-4-10/h3-7,12H,8-9H2,1-2H3/b15-7+/t12-/m0/s1.
What are the key properties of (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine has a molecular weight of 269.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is sourced from PubChem (CID 10707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).